9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C60H48N4O — CID 171610260

About 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171610260) has the molecular formula C60H48N4O and a molecular weight of 841.07 g/mol. Its IUPAC name is 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171610260
• Molecular Formula: C60H48N4O
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.38
• IUPAC Name: 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: CCc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C60H48N4O/c1-5-41-36-58(61-39-53(41)44-30-32-45(33-31-44)60(2,3)4)64-54-27-13-12-24-51(54)52-35-34-48(38-57(52)64)65-47-23-16-22-46(37-47)62-40-63(56-29-15-14-28-55(56)62)59-49(42-18-8-6-9-19-42)25-17-26-50(59)43-20-10-7-11-21-43/h6-39H,5H2,1-4H3
• InChIKey: YZYCWLVKYLLBBF-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	14.85
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 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171610260) is 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is CCc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

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

What are the key properties of 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 841.07 g/mol, XLogP of 14.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171610260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).