1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile

C62H48N6O — CID 155647715

About 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile

1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile (PubChem CID 155647715) has the molecular formula C62H48N6O and a molecular weight of 893.11 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile
• PubChem CID: 155647715
• Molecular Formula: C62H48N6O
• Molecular Weight: 893.11 g/mol
• Exact Mass: 892.39
• IUPAC Name: 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile
• SMILES: [C-]#[N+]c1cccc(-c2nc(C#N)cn2-c2c(C(C)C)cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5c(-n6c7ccccc7c7cc(C(C)C)ccc76)cccc5c4c3)cc2C(C)C)c1
• InChI: InChI=1S/C62H48N6O/c1-36(2)39-22-25-57-51(29-39)47-17-9-11-20-55(47)68(57)58-21-13-18-48-53-33-45(24-27-59(53)69-61(48)58)67-54-19-10-8-16-46(54)52-30-40(23-26-56(52)67)42-31-49(37(3)4)60(50(32-42)38(5)6)66-35-44(34-63)65-62(66)41-14-12-15-43(28-41)64-7/h8-33,35-38H,1-6H3
• InChIKey: ABWKDNIGEJJOIU-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 68.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.11
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile?

The IUPAC name of 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile (CID 155647715) is 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile?

The canonical SMILES for 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile is [C-]#[N+]c1cccc(-c2nc(C#N)cn2-c2c(C(C)C)cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5c(-n6c7ccccc7c7cc(C(C)C)ccc76)cccc5c4c3)cc2C(C)C)c1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile?

The InChIKey is ABWKDNIGEJJOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N6O/c1-36(2)39-22-25-57-51(29-39)47-17-9-11-20-55(47)68(57)58-21-13-18-48-53-33-45(24-27-59(53)69-61(48)58)67-54-19-10-8-16-46(54)52-30-40(23-26-56(52)67)42-31-49(37(3)4)60(50(32-42)38(5)6)66-35-44(34-63)65-62(66)41-14-12-15-43(28-41)64-7/h8-33,35-38H,1-6H3.

What are the key properties of 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile?

1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile has a molecular weight of 893.11 g/mol, XLogP of 17.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)-4-[9-[6-(3-propan-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazol-3-yl]phenyl]-2-(3-isocyanophenyl)imidazole-4-carbonitrile is sourced from PubChem (CID 155647715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).