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Xanthylium,9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, aluminum salt chloride (3:1:3)(CAS No. 12227-77-9)

Xanthylium,9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, aluminum salt chloride (3:1:3) C84H90AlCl3N6O9 (cas 12227-77-9) Molecular Structure

12227-77-9 Structure

Identification and Related Records

【Name】
Xanthylium,9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, aluminum salt chloride (3:1:3)
【Iupac name】
aluminum
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
trichloride
【CAS Registry number】
12227-77-9
【Synonyms】
C.I.Pigment Red 173 (8CI)
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-,chloride, aluminum salt (9CI)
1229 Red
1250 Red
1667 Red
1906 Red
C.I.45170 Aluminate
aluminum chloride - 2-[6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl]benzoate (1:3:3)
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride, aluminum salt
【EINECS(EC#)】
235-439-9
【Molecular Formula】
C84H90AlCl3N6O9 (Products with the same molecular formula)
【Molecular Weight】
1460.9887
【Inchi】
InChI=1/3C28H30N2O3.Al.3ClH/c3*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;;;/h3*9-18H,5-8H2,1-4H3;;3*1H/q;;;+3;;;/p-3
【Canonical SMILES】
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].[Al+3].[Cl-].[Cl-].[Cl-]

Chemical and Physical Properties

【Density】
g/cm3
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Computed Properties】
Molecular Weight:1460.988738 [g/mol]
Molecular Formula:C84H90AlCl3N6O9
H-Bond Donor:0
H-Bond Acceptor:15
Rotatable Bond Count:18
Exact Mass:1458.565025
MonoIsotopic Mass:1458.565025
Topological Polar Surface Area:167
Heavy Atom Count:103
Formal Charge:0
Complexity:805
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:7

Safety and Handling

【Specification】

The Pigment Red 173, with the CAS registry number 12227-77-9 and EINECS registry number 235-439-9, has the systematic name of aluminum chloride - 2-[6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl]benzoate (1:3:3). And the molecular formula of the chemical is C84H90AlCl3N6O9.

The characteristics of this chemical are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 15; (3)Rotatable Bond Count 18; (4)Exact Mass 1458.565025; (5)MonoIsotopic Mass 1458.565025; (6)Topological Polar Surface Area 167; (7)Heavy Atom Count 103; (8)Formal Charge 0; (9)Complexity 805; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 7.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Al+3].[Cl-].[Cl-].[Cl-].[O-]C(=O)c1ccccc1C=2c4ccc(N(CC)CC)cc4O\C\3=C\C(=[N+](/CC)CC)\C=C/C=2/3.[O-]C(=O)c1ccccc1C=2c4ccc(N(CC)CC)cc4O\C\3=C\C(=[N+](/CC)CC)\C=C/C=2/3.[O-]C(=O)c4ccccc4C=1c3c(OC=2C=1\C =C/C(=[N+](/CC)CC)/C=2)cc(cc3)N(CC)CC
(2)InChI: InChI=1/3C28H30N2O3.Al.3ClH/c3*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;;;/h3*9-18H,5-8H2,1-4H3;;3*1H/q;;;+3;;;/p-3
(3)InChIKey: YEGHTXIEAUDTPC-DFZHHIFOAD

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