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

C65H49N5O — CID 171610200

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

6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171610200) has the molecular formula C65H49N5O and a molecular weight of 916.14 g/mol. Its IUPAC name is 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171610200
• Molecular Formula: C65H49N5O
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.39
• IUPAC Name: 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)Cc1ccnc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C65H49N5O/c1-65(2,3)42-44-36-37-66-63(38-44)70-59-35-32-48(69-57-28-12-10-24-53(57)54-25-11-13-29-58(54)69)40-56(59)55-34-33-50(41-62(55)70)71-49-23-16-22-47(39-49)67-43-68(61-31-15-14-30-60(61)67)64-51(45-18-6-4-7-19-45)26-17-27-52(64)46-20-8-5-9-21-46/h4-41H,42H2,1-3H3
• InChIKey: GWGBJAYWIMNGIK-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	16.01
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 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171610200) is 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is CC(C)(C)Cc1ccnc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1.

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

The InChIKey is GWGBJAYWIMNGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49N5O/c1-65(2,3)42-44-36-37-66-63(38-44)70-59-35-32-48(69-57-28-12-10-24-53(57)54-25-11-13-29-58(54)69)40-56(59)55-34-33-50(41-62(55)70)71-49-23-16-22-47(39-49)67-43-68(61-31-15-14-30-60(61)67)64-51(45-18-6-4-7-19-45)26-17-27-52(64)46-20-8-5-9-21-46/h4-41H,42H2,1-3H3.

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

6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 916.14 g/mol, XLogP of 16.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171610200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).