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T6633366 structure
T6633366 structure

T6633366

Iupac Name:19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione
CAS No.:93767-25-0
Molecular Weight:468.5
1. Names and Identifiers
1.1 Name
T6633366
1.2 Synonyms

3-[(4-phenyl-4h-1,2,4-triazol-3-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]urea MCULE-3175237715 MOLPORT-009-558-149 Z486382284 ZINC45195538

1.3 CAS No.
93767-25-0
1.4 CID
14240958
1.5 Molecular Formula
C13H9F3N4OS (isomer)
1.6 Inchi
InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3
1.7 InChkey
ZYPFSBYGJYBBBK-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1(C2CC(=O)C3(C(C24C=CC(=O)OC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
1.9 Isomers Smiles
CC1(C2CC(=O)C3(C(C24C=CC(=O)OC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
2. Properties
3.1 Refractive index
1.617
3.1 Precise Quality
468.17800
3.1 PSA
104.57000
3.1 logP
3.26100
3. 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

4. Computational chemical data
  • Molecular Weight:468.5g/mol
  • Molecular Formula:C13H9F3N4OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:468.17841785
  • Monoisotopic Mass:468.17841785
  • Complexity:1050
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:105
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:9
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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