7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid

C40H25Cl2N9O18S7 — CID 90088926

About 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid

7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 90088926) has the molecular formula C40H25Cl2N9O18S7 and a molecular weight of 1215.06 g/mol. Its IUPAC name is 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
• PubChem CID: 90088926
• Molecular Formula: C40H25Cl2N9O18S7
• Molecular Weight: 1215.06 g/mol
• Exact Mass: 1212.87
• IUPAC Name: 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
• SMILES: Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(-c2ccc(S(=O)(=O)O)cc2)c1C#N
• InChI: InChI=1S/C40H25Cl2N9O18S7/c1-18-27(16-43)37(45-20-4-8-29(41)33(11-20)75(64,65)66)47-38(46-21-5-9-30(42)34(12-21)76(67,68)69)36(18)49-50-39-28(17-44)35(19-2-6-23(7-3-19)71(52,53)54)40(70-39)51-48-22-10-25-26(31(13-22)73(58,59)60)14-24(72(55,56)57)15-32(25)74(61,62)63/h2-15H,1H3,(H2,45,46,47)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b50-49+,51-48+
• InChIKey: VELDUTTYBBGXAJ-RVNLUXJBSA-N
• XLogP: 9.12
• TPSA: 460.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.06
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The IUPAC name of 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid (CID 90088926) is 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

What is the SMILES notation for 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The canonical SMILES for 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid is Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(-c2ccc(S(=O)(=O)O)cc2)c1C#N.

What is the InChIKey of 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The InChIKey is VELDUTTYBBGXAJ-RVNLUXJBSA-N. The full InChI is InChI=1S/C40H25Cl2N9O18S7/c1-18-27(16-43)37(45-20-4-8-29(41)33(11-20)75(64,65)66)47-38(46-21-5-9-30(42)34(12-21)76(67,68)69)36(18)49-50-39-28(17-44)35(19-2-6-23(7-3-19)71(52,53)54)40(70-39)51-48-22-10-25-26(31(13-22)73(58,59)60)14-24(72(55,56)57)15-32(25)74(61,62)63/h2-15H,1H3,(H2,45,46,47)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b50-49+,51-48+.

What are the key properties of 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1215.06 g/mol, XLogP of 9.12, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 90088926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).