5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile

C32H32Cl2N6O2S — CID 140502490

About 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile

5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile (PubChem CID 140502490) has the molecular formula C32H32Cl2N6O2S and a molecular weight of 635.62 g/mol. Its IUPAC name is 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile
• PubChem CID: 140502490
• Molecular Formula: C32H32Cl2N6O2S
• Molecular Weight: 635.62 g/mol
• Exact Mass: 634.17
• IUPAC Name: 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile
• SMILES: Cc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3cc(Cl)c(S(C)(=O)=O)cc3Cl)c(C)c2C#N)c(C)c1
• InChI: InChI=1S/C32H32Cl2N6O2S/c1-16-9-18(3)28(19(4)10-16)36-31-23(15-35)22(7)30(32(38-31)37-29-20(5)11-17(2)12-21(29)6)40-39-26-13-25(34)27(14-24(26)33)43(8,41)42/h9-14H,1-8H3,(H2,36,37,38)/b40-39+
• InChIKey: RIGKVQPITWWUEB-XQQUEIPISA-N
• XLogP: 9.73
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile?

The IUPAC name of 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile (CID 140502490) is 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile?

The canonical SMILES for 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile is Cc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3cc(Cl)c(S(C)(=O)=O)cc3Cl)c(C)c2C#N)c(C)c1.

What is the InChIKey of 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile?

The InChIKey is RIGKVQPITWWUEB-XQQUEIPISA-N. The full InChI is InChI=1S/C32H32Cl2N6O2S/c1-16-9-18(3)28(19(4)10-16)36-31-23(15-35)22(7)30(32(38-31)37-29-20(5)11-17(2)12-21(29)6)40-39-26-13-25(34)27(14-24(26)33)43(8,41)42/h9-14H,1-8H3,(H2,36,37,38)/b40-39+.

What are the key properties of 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile?

5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile has a molecular weight of 635.62 g/mol, XLogP of 9.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 140502490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).