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C.I. Pigment Red 81

CAS Number: 12224-98-5
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CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.[O-]P([O-])(OO[W](O)(=O)=O)
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: low
Formula
HO8PW.O3Mo.C28H31N2O3.C28H31N2O3.C28H31N2O3.C28H31N2O3
Molecular Weight
443.565
Drug-likeness
-12.373
CAS
12224-98-5
InChI key
NYXGTCMQVGULNU-UHFFFAOYSA-J
SMILES
CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.[O-]P([O-])(OO[W](O)(=O)=O)
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: none
PropertyValue
CAS Number 12224-98-5
Molecule Name C.I. Pigment Red 81
Molecular Formula HO8PW.O3Mo.C28H31N2O3.C28H31N2O3.C28H31N2O3.C28H31N2O3
SMILES CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C(OCC)=O)c2cc1C.[O-]P([O-])(OO[W](O)(=O)=O)
InChI InChI=1S/4C28H31N2O3.Mo.H3O5P.H2O.5O.W/c4*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;;1-5-6(2,3)4;;;;;;;/h4*9-16,29-30H,6-8H2,1-5H3;;1H,(H2,2,3,4);1H2;;;;;;/q4*+1;;;;;;;;-1;+2/p-4
InChI Key NYXGTCMQVGULNU-UHFFFAOYSA-J
CanonicalSyTyLFy a1d3ce85995c4ee
TotalMolweight 2262.01
Molecular Weight 443.565
MonoisotopicMass 443.233468
CLogP 5.7061
CLogS -8.392
H Acceptors 5
H Donors 2
TotalSurfaceArea 343.26
Relative PSA 0.13389
PolarSurfaceArea 50.36
Drug-likeness -12.373
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant low
Nasty Functions pyrylium
Shape Index 0.42424
Molecula Flexibility 0.28978
Molecular Complexity 0.94458
Fragments 6
Non HAtoms 33
NonCHAtoms 5
Electronegative Atoms 5
Rotatable Bond 8
Rings Closures 4
Small Rings 4
Aromatic Rings 4
Aromatic Atoms 20
Sp3Atoms 9
Symmetricatoms 10
Amines 2
Aromatic Amines 2

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