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12227-77-9

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Basic Information
CAS No.: 12227-77-9
Name: Pigment Red 173
Molecular Structure:
Molecular Structure of 12227-77-9 (Pigment Red 173)
Formula: C84H90AlCl3N6O9
Molecular Weight: 1460.9887
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: 235-439-9
PSA: 137.07000
LogP: 7.46370
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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