5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid

C45H32Cl2N14O8S2 — CID 136928837

About 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid

5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136928837) has the molecular formula C45H32Cl2N14O8S2 and a molecular weight of 1031.88 g/mol. Its IUPAC name is 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136928837
• Molecular Formula: C45H32Cl2N14O8S2
• Molecular Weight: 1031.88 g/mol
• Exact Mass: 1030.13
• IUPAC Name: 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cccc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(S(=O)(=O)O)cc7ccc(/N=N/c8ccccc8)c(O)c67)n5)cc4)n3)c2c1O
• InChI: InChI=1S/C45H32Cl2N14O8S2/c1-23-8-5-6-12-30(23)59-61-37-34(71(67,68)69)21-24-9-7-13-31(35(24)39(37)63)50-44-54-40(46)52-42(56-44)48-26-15-17-27(18-16-26)49-43-53-41(47)55-45(57-43)51-33-22-29(70(64,65)66)20-25-14-19-32(38(62)36(25)33)60-58-28-10-3-2-4-11-28/h2-22,62-63H,1H3,(H,64,65,66)(H,67,68,69)(H2,48,50,52,54,56)(H2,49,51,53,55,57)/b60-58+,61-59+
• InChIKey: OCFXODJKBWQMNV-JEAZKISVSA-N
• XLogP: 11.69
• TPSA: 324.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.88
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136928837) is 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cccc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(S(=O)(=O)O)cc7ccc(/N=N/c8ccccc8)c(O)c67)n5)cc4)n3)c2c1O.

What is the InChIKey of 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is OCFXODJKBWQMNV-JEAZKISVSA-N. The full InChI is InChI=1S/C45H32Cl2N14O8S2/c1-23-8-5-6-12-30(23)59-61-37-34(71(67,68)69)21-24-9-7-13-31(35(24)39(37)63)50-44-54-40(46)52-42(56-44)48-26-15-17-27(18-16-26)49-43-53-41(47)55-45(57-43)51-33-22-29(70(64,65)66)20-25-14-19-32(38(62)36(25)33)60-58-28-10-3-2-4-11-28/h2-22,62-63H,1H3,(H,64,65,66)(H,67,68,69)(H2,48,50,52,54,56)(H2,49,51,53,55,57)/b60-58+,61-59+.

What are the key properties of 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1031.88 g/mol, XLogP of 11.69, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136928837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).