7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole

C38H28N3+ — CID 165386102

About 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole

7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole (PubChem CID 165386102) has the molecular formula C38H28N3+ and a molecular weight of 526.66 g/mol. Its IUPAC name is 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole
• PubChem CID: 165386102
• Molecular Formula: C38H28N3+
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.23
• IUPAC Name: 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole
• SMILES: [C-]#[N+]c1ccc2c3ccc(C)c(-c4cccc[n+]4C)c3n(-c3ccccc3)c2c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C38H28N3/c1-26-17-22-31-32-23-24-33(39-2)36(29-20-18-28(19-21-29)27-12-6-4-7-13-27)38(32)41(30-14-8-5-9-15-30)37(31)35(26)34-16-10-11-25-40(34)3/h4-25H,1,3H3/q+1
• InChIKey: MRWQZFZFWITXMH-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 13.17 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole?

The IUPAC name of 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole (CID 165386102) is 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole.

What is the SMILES notation for 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole?

The canonical SMILES for 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole is [C-]#[N+]c1ccc2c3ccc(C)c(-c4cccc[n+]4C)c3n(-c3ccccc3)c2c1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole?

The InChIKey is MRWQZFZFWITXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N3/c1-26-17-22-31-32-23-24-33(39-2)36(29-20-18-28(19-21-29)27-12-6-4-7-13-27)38(32)41(30-14-8-5-9-15-30)37(31)35(26)34-16-10-11-25-40(34)3/h4-25H,1,3H3/q+1.

What are the key properties of 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole?

7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole has a molecular weight of 526.66 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole is sourced from PubChem (CID 165386102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).