2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole

C60H48N4O — CID 171609361

About 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole

2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 171609361) has the molecular formula C60H48N4O and a molecular weight of 841.07 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 171609361
• Molecular Formula: C60H48N4O
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.38
• IUPAC Name: 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole
• SMILES: CCC(CC)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6c(C)cccc65)c4)cc32)c1
• InChI: InChI=1S/C60H48N4O/c1-4-42(5-2)47-34-35-61-58(37-47)64-55-33-30-46(43-19-9-6-10-20-43)36-54(55)53-32-31-50(39-57(53)64)65-49-26-16-25-48(38-49)62-40-63(59-41(3)18-15-29-56(59)62)60-51(44-21-11-7-12-22-44)27-17-28-52(60)45-23-13-8-14-24-45/h6-39,42H,4-5H2,1-3H3
• InChIKey: ZIAWFLVWOBWPHA-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole?

The IUPAC name of 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole (CID 171609361) is 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole.

What is the SMILES notation for 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole?

The canonical SMILES for 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole is CCC(CC)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6c(C)cccc65)c4)cc32)c1.

What is the InChIKey of 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole?

The InChIKey is ZIAWFLVWOBWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N4O/c1-4-42(5-2)47-34-35-61-58(37-47)64-55-33-30-46(43-19-9-6-10-20-43)36-54(55)53-32-31-50(39-57(53)64)65-49-26-16-25-48(38-49)62-40-63(59-41(3)18-15-29-56(59)62)60-51(44-21-11-7-12-22-44)27-17-28-52(60)45-23-13-8-14-24-45/h6-39,42H,4-5H2,1-3H3.

What are the key properties of 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole?

2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 841.07 g/mol, XLogP of 15.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 171609361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).