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

C54H40N4 — CID 176622448

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

1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole (PubChem CID 176622448) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole.

Molecular Properties

• Compound Name: 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
• PubChem CID: 176622448
• Molecular Formula: C54H40N4
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.33
• IUPAC Name: 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
• SMILES: CCc1nc2ccccc2n1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C54H40N4/c1-4-52-55-48-24-14-15-25-51(48)58(52)39-29-37(45-31-35-18-8-9-19-40(35)41-20-10-11-21-42(41)45)28-38(30-39)53-56-49(34-16-6-5-7-17-34)33-50(57-53)36-26-27-44-43-22-12-13-23-46(43)54(2,3)47(44)32-36/h5-33H,4H2,1-3H3
• InChIKey: VUMZAGQHSQXYQB-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?

The IUPAC name of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole (CID 176622448) is 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole.

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

The canonical SMILES for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

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

The InChIKey is VUMZAGQHSQXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c1-4-52-55-48-24-14-15-25-51(48)58(52)39-29-37(45-31-35-18-8-9-19-40(35)41-20-10-11-21-42(41)45)28-38(30-39)53-56-49(34-16-6-5-7-17-34)33-50(57-53)36-26-27-44-43-22-12-13-23-46(43)54(2,3)47(44)32-36/h5-33H,4H2,1-3H3.

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

1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole has a molecular weight of 744.94 g/mol, XLogP of 13.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole is sourced from PubChem (CID 176622448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).