2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole

C66H68N4 — CID 118345747

About 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole

2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole (PubChem CID 118345747) has the molecular formula C66H68N4 and a molecular weight of 917.30 g/mol. Its IUPAC name is 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole
• PubChem CID: 118345747
• Molecular Formula: C66H68N4
• Molecular Weight: 917.30 g/mol
• Exact Mass: 916.54
• IUPAC Name: 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cccc(-c5ccccc5-c5cccc(C)c5)c4)nc(-c4nc5ccccc5n4-c4ccccc4)n3)cc21
• InChI: InChI=1S/C66H68N4/c1-5-7-9-11-13-22-40-66(41-23-14-12-10-8-6-2)58-43-48(4)36-38-56(58)57-39-37-52(45-59(57)66)62-46-61(51-29-25-28-50(44-51)55-33-19-18-32-54(55)49-27-24-26-47(3)42-49)67-64(68-62)65-69-60-34-20-21-35-63(60)70(65)53-30-16-15-17-31-53/h15-21,24-39,42-46H,5-14,22-23,40-41H2,1-4H3
• InChIKey: BAMRTDPXPKOFJE-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.30
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole (CID 118345747) is 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cccc(-c5ccccc5-c5cccc(C)c5)c4)nc(-c4nc5ccccc5n4-c4ccccc4)n3)cc21.

What is the InChIKey of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole?

The InChIKey is BAMRTDPXPKOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68N4/c1-5-7-9-11-13-22-40-66(41-23-14-12-10-8-6-2)58-43-48(4)36-38-56(58)57-39-37-52(45-59(57)66)62-46-61(51-29-25-28-50(44-51)55-33-19-18-32-54(55)49-27-24-26-47(3)42-49)67-64(68-62)65-69-60-34-20-21-35-63(60)70(65)53-30-16-15-17-31-53/h15-21,24-39,42-46H,5-14,22-23,40-41H2,1-4H3.

What are the key properties of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole?

2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole has a molecular weight of 917.30 g/mol, XLogP of 18.54, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 118345747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).