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

C54H44N4O — CID 171610949

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

6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (PubChem CID 171610949) has the molecular formula C54H44N4O and a molecular weight of 764.97 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• PubChem CID: 171610949
• Molecular Formula: C54H44N4O
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.35
• IUPAC Name: 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• SMILES: CCc1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C54H44N4O/c1-5-37-30-31-55-52(32-37)58-48-29-26-40(54(2,3)4)33-47(48)46-28-27-43(35-51(46)58)59-42-21-14-20-41(34-42)56-36-57(50-25-13-12-24-49(50)56)53-44(38-16-8-6-9-17-38)22-15-23-45(53)39-18-10-7-11-19-39/h6-35H,5H2,1-4H3
• InChIKey: KRBNHFTYBZKBNG-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	13.19
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 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The IUPAC name of 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (CID 171610949) is 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is CCc1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1.

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

The InChIKey is KRBNHFTYBZKBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N4O/c1-5-37-30-31-55-52(32-37)58-48-29-26-40(54(2,3)4)33-47(48)46-28-27-43(35-51(46)58)59-42-21-14-20-41(34-42)56-36-57(50-25-13-12-24-49(50)56)53-44(38-16-8-6-9-17-38)22-15-23-45(53)39-18-10-7-11-19-39/h6-35H,5H2,1-4H3.

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

6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole has a molecular weight of 764.97 g/mol, XLogP of 13.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171610949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).