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QUINOLINE, 2-(9,9-DIMETHYL-9H-FLUOREN-2-YL)- structure
QUINOLINE, 2-(9,9-DIMETHYL-9H-FLUOREN-2-YL)- structure

QUINOLINE, 2-(9,9-DIMETHYL-9H-FLUOREN-2-YL)-

Iupac Name:2-(9,9-dimethylfluoren-2-yl)quinoline
CAS No.: 889750-37-2
Molecular Weight:321.41
Modify Date.: 2022-11-25 13:37
1. Names and Identifiers
1.1 Name
QUINOLINE, 2-(9,9-DIMETHYL-9H-FLUOREN-2-YL)-
1.2 Synonyms

2-(9,9-Dimethyl-9-h-floren-2-yl)quinoline 2-(9,9-DIMETHYL-9H-FLUOREN-2-YL)- 2-(9,9-Dimethyl-9H-fluoren-2-yl)quinoline 2-(9,9-dimethylfluoren-2-yl)quinoline QUINOLINE, 2-(9,9-DIMETHYL-9H-FLUOREN-2-YL)-

1.3 CAS No.
889750-37-2
1.4 CID
23394872
1.5 Molecular Formula
C24H19N (isomer)
1.6 Inchi
InChI=1S/C24H19N/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23/h3-15H,1-2H3
1.7 InChkey
WHHNAXUPYPAMDD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=NC5=CC=CC=C5C=C4)C
1.9 Isomers Smiles
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=NC5=CC=CC=C5C=C4)C
2. Properties
3.1 Density
1.15
3.1 Boiling point
512.413 °C at 760 mmHg
3.1 Flash Point
512.413 °C at 760 mmHg
3.1 PSA
12.89000
3.1 logP
6.20810
3.1 pKa
4.25±0.61(Predicted)
3. Safety and Handling
4.1 Specification

The 2-(9,9-Dimethyl-9H-fluoren-2-yl)quinoline, with cas registry number 889750-37-2, has the systematic name of 2-(9,9-dimethylfluoren-2-yl)quinoline.

Physical properties about this chemical are: (1)ACD/LogP: 7.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.226; (4)ACD/LogD (pH 7.4): 7.249; (5)ACD/BCF (pH 5.5): 180240.031; (6)ACD/BCF (pH 7.4): 190251.609; (7)ACD/KOC (pH 5.5): 198132; (8)ACD/KOC (pH 7.4): 209137.406; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 103.643 cm3; (15)Molar Volume: 279.371 cm3; (16)Polarizability: 41.087×10-24cm3; (17)Surface Tension: 49.535 dyne/cm; (18)Enthalpy of Vaporization: 75.401 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CC1(c2ccccc2-c3c1cc(cc3)c4ccc5ccccc5n4)C
(2)InChI: InChI=1/C24H19N/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23/h3-15H,1-2H3
(3)InChIKey: WHHNAXUPYPAMDD-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C24H19N/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23/h3-15H,1-2H3
(5)Std. InChIKey: WHHNAXUPYPAMDD-UHFFFAOYSA-N

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Precursor and Product
7. Computational chemical data
  • Molecular Weight: 321.41g/mol
  • Molecular Formula: C24H19N
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 321.151749610
  • Monoisotopic Mass: 321.151749610
  • Complexity: 483
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 12.9
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB6AAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAGCx9AAAHAAAAAAADgiBHgAywPIIEACgAyRiRACCgCAhAiAImCAwZJgIIOLAkZGEIAhggADIyAcQgMAPwAACAAASAACAAAQAACQAAQAACAAAAA==
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9. Realated Product Infomation