5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole

C69H50N2 — CID 129192558

About 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole

5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole (PubChem CID 129192558) has the molecular formula C69H50N2 and a molecular weight of 907.17 g/mol. Its IUPAC name is 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole.

Molecular Properties

• Compound Name: 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
• PubChem CID: 129192558
• Molecular Formula: C69H50N2
• Molecular Weight: 907.17 g/mol
• Exact Mass: 906.40
• IUPAC Name: 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)n7-c6ccccc6)cc5)ccc34)cc21
• InChI: InChI=1S/C69H50N2/c1-68(2)59-25-15-13-21-51(59)53-35-32-48(40-61(53)68)65-55-23-11-12-24-56(55)66(49-33-36-54-52-22-14-16-26-60(52)69(3,4)62(54)41-49)58-39-46(31-37-57(58)65)43-27-29-44(30-28-43)47-34-38-64-63(42-47)70-67(45-17-7-5-8-18-45)71(64)50-19-9-6-10-20-50/h5-42H,1-4H3
• InChIKey: DVEXOXGJIVLAEQ-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.17
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The IUPAC name of 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole (CID 129192558) is 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole.

What is the SMILES notation for 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The canonical SMILES for 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)n7-c6ccccc6)cc5)ccc34)cc21.

What is the InChIKey of 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The InChIKey is DVEXOXGJIVLAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N2/c1-68(2)59-25-15-13-21-51(59)53-35-32-48(40-61(53)68)65-55-23-11-12-24-56(55)66(49-33-36-54-52-22-14-16-26-60(52)69(3,4)62(54)41-49)58-39-46(31-37-57(58)65)43-27-29-44(30-28-43)47-34-38-64-63(42-47)70-67(45-17-7-5-8-18-45)71(64)50-19-9-6-10-20-50/h5-42H,1-4H3.

What are the key properties of 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole has a molecular weight of 907.17 g/mol, XLogP of 18.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole is sourced from PubChem (CID 129192558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).