2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole

C56H49N4O+ — CID 168761364

About 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole

2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 168761364) has the molecular formula C56H49N4O+ and a molecular weight of 794.04 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 168761364
• Molecular Formula: C56H49N4O+
• Molecular Weight: 794.04 g/mol
• Exact Mass: 793.39
• IUPAC Name: 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1
• InChI: InChI=1S/C56H49N4O/c1-55(2,3)42-28-29-57-54(34-42)60-50-27-24-40(38-16-9-7-10-17-38)32-49(50)48-26-25-47(36-53(48)60)61-46-21-15-20-44(35-46)58-37-59(52-23-14-13-22-51(52)58)45-31-41(39-18-11-8-12-19-39)30-43(33-45)56(4,5)6/h7-37H,1-6H3/q+1
• InChIKey: YIAUCXNQQAIFMF-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.04
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The IUPAC name of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 168761364) is 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

What is the SMILES notation for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The canonical SMILES for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is CC(C)(C)c1cc(-c2ccccc2)cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.

What is the InChIKey of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The InChIKey is YIAUCXNQQAIFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49N4O/c1-55(2,3)42-28-29-57-54(34-42)60-50-27-24-40(38-16-9-7-10-17-38)32-49(50)48-26-25-47(36-53(48)60)61-46-21-15-20-44(35-46)58-37-59(52-23-14-13-22-51(52)58)45-31-41(39-18-11-8-12-19-39)30-43(33-45)56(4,5)6/h7-37H,1-6H3/q+1.

What are the key properties of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 794.04 g/mol, XLogP of 14.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 168761364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).