2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

C52H44N10O17S4 — CID 137104106

IUPAC2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6ccc(-n7nc8ccc9c(S(=O)(=O)O)cc(S(=O)(=O)O)cc9c8n7)c(C(=O)O)c6)cc5OCCCS(=O)(=O)O)cc4C)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C52H44N10O17S4/c1-27-19-42(57-59-50-48(83(75,76)77)22-30-21-32(8-12-36(30)51(50)63)53-31-6-10-34(78-4)11-7-31)28(2)18-41(27)56-58-44-20-29(3)43(26-46(44)79-16-5-17-80(66,67)68)55-54-33-9-15-45(39(23-33)52(64)65)62-60-40-14-13-37-38(49(40)61-62)24-35(81(69,70)71)25-47(37)82(72,73)74/h6-15,18-26,53,63H,5,16-17H2,1-4H3,(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b55-54+,58-56+,59-57+
InChIKeyFQLYBFAGGQSOPZ-ZOBQVFECSA-N
MW1209.24 g/mol
LogP11.45
Rot. Bonds19

About 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (PubChem CID 137104106) has the molecular formula C52H44N10O17S4 and a molecular weight of 1209.24 g/mol. Its IUPAC name is 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
PubChem CID137104106
Molecular FormulaC52H44N10O17S4
Molecular Weight1209.24 g/mol
Exact Mass1208.18
IUPAC Name2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6ccc(-n7nc8ccc9c(S(=O)(=O)O)cc(S(=O)(=O)O)cc9c8n7)c(C(=O)O)c6)cc5OCCCS(=O)(=O)O)cc4C)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C52H44N10O17S4/c1-27-19-42(57-59-50-48(83(75,76)77)22-30-21-32(8-12-36(30)51(50)63)53-31-6-10-34(78-4)11-7-31)28(2)18-41(27)56-58-44-20-29(3)43(26-46(44)79-16-5-17-80(66,67)68)55-54-33-9-15-45(39(23-33)52(64)65)62-60-40-14-13-37-38(49(40)61-62)24-35(81(69,70)71)25-47(37)82(72,73)74/h6-15,18-26,53,63H,5,16-17H2,1-4H3,(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b55-54+,58-56+,59-57+
InChIKeyFQLYBFAGGQSOPZ-ZOBQVFECSA-N
XLogP11.45
TPSA410.37 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001209.24
LogP ≤ 511.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid with MolForge

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Related Compounds

2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 144937707
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[5-methyl-2-(3-sulfopropoxy)-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194810
3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492470
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194770
5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid
CID 88853433
2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200952
3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492570
2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 136638492
7-anilino-3-[[4-[[2,5-dimethoxy-4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200908
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137194809
3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194785

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (CID 137104106) is 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6ccc(-n7nc8ccc9c(S(=O)(=O)O)cc(S(=O)(=O)O)cc9c8n7)c(C(=O)O)c6)cc5OCCCS(=O)(=O)O)cc4C)c(S(=O)(=O)O)cc3c2)cc1.
What is the InChIKey of 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The InChIKey is FQLYBFAGGQSOPZ-ZOBQVFECSA-N. The full InChI is InChI=1S/C52H44N10O17S4/c1-27-19-42(57-59-50-48(83(75,76)77)22-30-21-32(8-12-36(30)51(50)63)53-31-6-10-34(78-4)11-7-31)28(2)18-41(27)56-58-44-20-29(3)43(26-46(44)79-16-5-17-80(66,67)68)55-54-33-9-15-45(39(23-33)52(64)65)62-60-40-14-13-37-38(49(40)61-62)24-35(81(69,70)71)25-47(37)82(72,73)74/h6-15,18-26,53,63H,5,16-17H2,1-4H3,(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b55-54+,58-56+,59-57+.
What are the key properties of 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid has a molecular weight of 1209.24 g/mol, XLogP of 11.45, 19 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 137104106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).