4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

C42H32N10O7S3 — CID 143847805

About 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 143847805) has the molecular formula C42H32N10O7S3 and a molecular weight of 884.98 g/mol. Its IUPAC name is 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
• PubChem CID: 143847805
• Molecular Formula: C42H32N10O7S3
• Molecular Weight: 884.98 g/mol
• Exact Mass: 884.16
• IUPAC Name: 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
• SMILES: COc1cc(N)c(C)cc1/N=N/c1sc(/N=N/c2c(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(S(=O)(=O)O)cc3)c(C#N)c2C)c(C#N)c1-c1ccc2ccccc2c1
• InChI: InChI=1S/C42H32N10O7S3/c1-23-18-35(36(59-3)20-34(23)45)49-52-42-37(27-9-8-25-6-4-5-7-26(25)19-27)33(22-44)41(60-42)51-50-38-24(2)32(21-43)39(46-28-10-14-30(15-11-28)61(53,54)55)48-40(38)47-29-12-16-31(17-13-29)62(56,57)58/h4-20H,45H2,1-3H3,(H2,46,47,48)(H,53,54,55)(H,56,57,58)/b51-50+,52-49+
• InChIKey: NFEZALIFTYYBQS-OCJVDQGBSA-N
• XLogP: 10.73
• TPSA: 277.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.98
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (CID 143847805) is 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is COc1cc(N)c(C)cc1/N=N/c1sc(/N=N/c2c(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(S(=O)(=O)O)cc3)c(C#N)c2C)c(C#N)c1-c1ccc2ccccc2c1.

What is the InChIKey of 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?

The InChIKey is NFEZALIFTYYBQS-OCJVDQGBSA-N. The full InChI is InChI=1S/C42H32N10O7S3/c1-23-18-35(36(59-3)20-34(23)45)49-52-42-37(27-9-8-25-6-4-5-7-26(25)19-27)33(22-44)41(60-42)51-50-38-24(2)32(21-43)39(46-28-10-14-30(15-11-28)61(53,54)55)48-40(38)47-29-12-16-31(17-13-29)62(56,57)58/h4-20H,45H2,1-3H3,(H2,46,47,48)(H,53,54,55)(H,56,57,58)/b51-50+,52-49+.

What are the key properties of 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?

4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 884.98 g/mol, XLogP of 10.73, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 143847805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).