1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole

C55H41N3 — CID 176622604

About 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole

1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole (PubChem CID 176622604) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole.

Molecular Properties

• Compound Name: 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
• PubChem CID: 176622604
• Molecular Formula: C55H41N3
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.33
• IUPAC Name: 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
• SMILES: CCc1nc2ccccc2n1-c1cc(-c2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C55H41N3/c1-4-54-57-50-24-14-15-25-53(50)58(54)41-29-39(47-31-37-18-8-9-19-42(37)43-20-10-11-21-44(43)47)28-40(30-41)52-34-38(33-51(56-52)35-16-6-5-7-17-35)36-26-27-46-45-22-12-13-23-48(45)55(2,3)49(46)32-36/h5-34H,4H2,1-3H3
• InChIKey: KDXGHDWWALNRDF-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?

The IUPAC name of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole (CID 176622604) is 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole.

What is the SMILES notation for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?

The canonical SMILES for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1-c1cc(-c2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?

The InChIKey is KDXGHDWWALNRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c1-4-54-57-50-24-14-15-25-53(50)58(54)41-29-39(47-31-37-18-8-9-19-42(37)43-20-10-11-21-44(43)47)28-40(30-41)52-34-38(33-51(56-52)35-16-6-5-7-17-35)36-26-27-46-45-22-12-13-23-48(45)55(2,3)49(46)32-36/h5-34H,4H2,1-3H3.

What are the key properties of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?

1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole has a molecular weight of 743.95 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole is sourced from PubChem (CID 176622604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).