9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C64H47N5O — CID 166564498

About 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 166564498) has the molecular formula C64H47N5O and a molecular weight of 902.11 g/mol. Its IUPAC name is 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 166564498
• Molecular Formula: C64H47N5O
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.38
• IUPAC Name: 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)c1cc(-c2ccccc2)nc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)c(Oc4cccc(-n5[c-][n+](-c6ccccc6-c6ccccc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C64H47N5O/c1-64(2,3)45-37-53(44-23-8-5-9-24-44)65-63(38-45)69-57-34-17-13-30-51(57)52-40-61(68-55-32-15-11-28-49(55)50-29-12-16-33-56(50)68)62(41-60(52)69)70-47-26-20-25-46(39-47)66-42-67(59-36-19-18-35-58(59)66)54-31-14-10-27-48(54)43-21-6-4-7-22-43/h4-41H,1-3H3
• InChIKey: PMVXJQXRIYEUQB-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 166564498) is 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is CC(C)(C)c1cc(-c2ccccc2)nc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)c(Oc4cccc(-n5[c-][n+](-c6ccccc6-c6ccccc6)c6ccccc65)c4)cc32)c1.

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

The InChIKey is PMVXJQXRIYEUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47N5O/c1-64(2,3)45-37-53(44-23-8-5-9-24-44)65-63(38-45)69-57-34-17-13-30-51(57)52-40-61(68-55-32-15-11-28-49(55)50-29-12-16-33-56(50)68)62(41-60(52)69)70-47-26-20-25-46(39-47)66-42-67(59-36-19-18-35-58(59)66)54-31-14-10-27-48(54)43-21-6-4-7-22-43/h4-41H,1-3H3.

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

9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 902.11 g/mol, XLogP of 15.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 166564498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).