7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline

C53H31N5 — CID 139445989

About 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline

7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline (PubChem CID 139445989) has the molecular formula C53H31N5 and a molecular weight of 737.87 g/mol. Its IUPAC name is 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 139445989
• Molecular Formula: C53H31N5
• Molecular Weight: 737.87 g/mol
• Exact Mass: 737.26
• IUPAC Name: 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5ccc(-c6ccc7ccc8c(-c9ccccc9)c9ccccc9nc8c7n6)nc5c4)nc23)cc1
• InChI: InChI=1S/C53H31N5/c1-3-11-33(12-4-1)48-38-15-7-9-17-43(38)56-52-40(48)26-21-35-24-28-42(55-50(35)52)37-20-19-32-23-29-45(54-47(32)31-37)46-30-25-36-22-27-41-49(34-13-5-2-6-14-34)39-16-8-10-18-44(39)57-53(41)51(36)58-46/h1-31H
• InChIKey: CBFAAQQRZLXYMC-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.87
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline (CID 139445989) is 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5ccc(-c6ccc7ccc8c(-c9ccccc9)c9ccccc9nc8c7n6)nc5c4)nc23)cc1.

What is the InChIKey of 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline?

The InChIKey is CBFAAQQRZLXYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5/c1-3-11-33(12-4-1)48-38-15-7-9-17-43(38)56-52-40(48)26-21-35-24-28-42(55-50(35)52)37-20-19-32-23-29-45(54-47(32)31-37)46-30-25-36-22-27-41-49(34-13-5-2-6-14-34)39-16-8-10-18-44(39)57-53(41)51(36)58-46/h1-31H.

What are the key properties of 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline?

7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline has a molecular weight of 737.87 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).