2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole

C82H57N5O — CID 157309979

About 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole

2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole (PubChem CID 157309979) has the molecular formula C82H57N5O and a molecular weight of 1128.39 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
• PubChem CID: 157309979
• Molecular Formula: C82H57N5O
• Molecular Weight: 1128.39 g/mol
• Exact Mass: 1127.46
• IUPAC Name: 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
• SMILES: Cc1cccc(C)c1-n1c(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cccc6-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc65)c4)cc32)nc2ccccc21
• InChI: InChI=1S/C82H57N5O/c1-55-24-21-25-56(2)80(55)87-76-41-18-16-39-74(76)83-82(87)86-75-40-17-15-36-72(75)73-45-44-69(53-79(73)86)88-68-35-22-34-67(52-68)84-54-85(78-43-20-19-42-77(78)84)81-70(65-48-61(57-26-7-3-8-27-57)46-62(49-65)58-28-9-4-10-29-58)37-23-38-71(81)66-50-63(59-30-11-5-12-31-59)47-64(51-66)60-32-13-6-14-33-60/h3-53H,1-2H3
• InChIKey: WPSSVXLILUQFLI-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.39
LogP ≤ 5	20.55
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 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole (CID 157309979) is 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole is Cc1cccc(C)c1-n1c(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cccc6-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc65)c4)cc32)nc2ccccc21.

What is the InChIKey of 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?

The InChIKey is WPSSVXLILUQFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H57N5O/c1-55-24-21-25-56(2)80(55)87-76-41-18-16-39-74(76)83-82(87)86-75-40-17-15-36-72(75)73-45-44-69(53-79(73)86)88-68-35-22-34-67(52-68)84-54-85(78-43-20-19-42-77(78)84)81-70(65-48-61(57-26-7-3-8-27-57)46-62(49-65)58-28-9-4-10-29-58)37-23-38-71(81)66-50-63(59-30-11-5-12-31-59)47-64(51-66)60-32-13-6-14-33-60/h3-53H,1-2H3.

What are the key properties of 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?

2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole has a molecular weight of 1128.39 g/mol, XLogP of 20.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole is sourced from PubChem (CID 157309979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).