2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline

C63H38N10 — CID 89279930

About 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline

2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline (PubChem CID 89279930) has the molecular formula C63H38N10 and a molecular weight of 935.07 g/mol. Its IUPAC name is 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
• PubChem CID: 89279930
• Molecular Formula: C63H38N10
• Molecular Weight: 935.07 g/mol
• Exact Mass: 934.33
• IUPAC Name: 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
• SMILES: c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5cnc6ccccc6c5)n4)cc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccccc4)c3)nc(-c3cnc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C63H38N10/c1-4-16-39(17-5-1)53-35-55(70-61(68-53)46-30-41-20-10-12-26-51(41)66-37-46)43-32-44(56-36-54(40-18-6-2-7-19-40)69-62(71-56)47-31-42-21-11-13-27-52(42)67-38-47)34-45(33-43)63-72-59-49-24-14-28-64-57(49)58-50(25-15-29-65-58)60(59)73(63)48-22-8-3-9-23-48/h1-38H
• InChIKey: COXNDIQCHBKLAW-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 120.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.07
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?

The IUPAC name of 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline (CID 89279930) is 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline.

What is the SMILES notation for 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?

The canonical SMILES for 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline is c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5cnc6ccccc6c5)n4)cc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccccc4)c3)nc(-c3cnc4ccccc4c3)n2)cc1.

What is the InChIKey of 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?

The InChIKey is COXNDIQCHBKLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N10/c1-4-16-39(17-5-1)53-35-55(70-61(68-53)46-30-41-20-10-12-26-51(41)66-37-46)43-32-44(56-36-54(40-18-6-2-7-19-40)69-62(71-56)47-31-42-21-11-13-27-52(42)67-38-47)34-45(33-43)63-72-59-49-24-14-28-64-57(49)58-50(25-15-29-65-58)60(59)73(63)48-22-8-3-9-23-48/h1-38H.

What are the key properties of 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?

2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline has a molecular weight of 935.07 g/mol, XLogP of 14.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 89279930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).