7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid

C42H29Cl3N10O8S4 — CID 90086495

About 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid

7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 90086495) has the molecular formula C42H29Cl3N10O8S4 and a molecular weight of 1036.38 g/mol. Its IUPAC name is 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 90086495
• Molecular Formula: C42H29Cl3N10O8S4
• Molecular Weight: 1036.38 g/mol
• Exact Mass: 1034.01
• IUPAC Name: 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)cc2)c1/N=N/c1sc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c(-c2ccc(NS(=O)(=O)CCCl)cc2)c1C#N
• InChI: InChI=1S/C42H29Cl3N10O8S4/c1-23-32(21-46)39(49-29-15-16-34(45)36(20-29)67(61,62)63)50-40(48-27-13-8-26(44)9-14-27)38(23)52-53-41-33(22-47)37(25-6-10-28(11-7-25)55-65(56,57)18-17-43)42(64-41)54-51-30-12-5-24-3-2-4-35(31(24)19-30)66(58,59)60/h2-16,19-20,55H,17-18H2,1H3,(H2,48,49,50)(H,58,59,60)(H,61,62,63)/b53-52+,54-51+
• InChIKey: VRBJZQLRFJXPCK-JFOCGWCVSA-N
• XLogP: 12.11
• TPSA: 288.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.38
LogP ≤ 5	12.11
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': 'alkyl_halide', '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 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid (CID 90086495) is 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)cc2)c1/N=N/c1sc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c(-c2ccc(NS(=O)(=O)CCCl)cc2)c1C#N.

What is the InChIKey of 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is VRBJZQLRFJXPCK-JFOCGWCVSA-N. The full InChI is InChI=1S/C42H29Cl3N10O8S4/c1-23-32(21-46)39(49-29-15-16-34(45)36(20-29)67(61,62)63)50-40(48-27-13-8-26(44)9-14-27)38(23)52-53-41-33(22-47)37(25-6-10-28(11-7-25)55-65(56,57)18-17-43)42(64-41)54-51-30-12-5-24-3-2-4-35(31(24)19-30)66(58,59)60/h2-16,19-20,55H,17-18H2,1H3,(H2,48,49,50)(H,58,59,60)(H,61,62,63)/b53-52+,54-51+.

What are the key properties of 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 1036.38 g/mol, XLogP of 12.11, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-3-[4-(2-chloroethylsulfonylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 90086495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).