9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole

C61H41N5 — CID 161310460

About 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole

9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole (PubChem CID 161310460) has the molecular formula C61H41N5 and a molecular weight of 844.03 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole
• PubChem CID: 161310460
• Molecular Formula: C61H41N5
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.34
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C61H41N5/c1-39-22-26-41(27-23-39)45-30-32-57-49(34-45)47-18-10-12-20-55(47)65(57)59-36-51(61-63-52(43-14-6-4-7-15-43)37-53(64-61)44-16-8-5-9-17-44)54(62-3)38-60(59)66-56-21-13-11-19-48(56)50-35-46(31-33-58(50)66)42-28-24-40(2)25-29-42/h4-38H,1-2H3
• InChIKey: KWNLTDPJOCHPEN-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 40.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole (CID 161310460) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole.

What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole?

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole?

The InChIKey is KWNLTDPJOCHPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N5/c1-39-22-26-41(27-23-39)45-30-32-57-49(34-45)47-18-10-12-20-55(47)65(57)59-36-51(61-63-52(43-14-6-4-7-15-43)37-53(64-61)44-16-8-5-9-17-44)54(62-3)38-60(59)66-56-21-13-11-19-48(56)50-35-46(31-33-58(50)66)42-28-24-40(2)25-29-42/h4-38H,1-2H3.

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole?

9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole has a molecular weight of 844.03 g/mol, XLogP of 16.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole is sourced from PubChem (CID 161310460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).