2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

C43H25N5 — CID 139445845

About 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139445845) has the molecular formula C43H25N5 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
• PubChem CID: 139445845
• Molecular Formula: C43H25N5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.21
• IUPAC Name: 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5cc(-c6cc7cccnc7c7ncccc67)ccc5n4)nc23)cc1
• InChI: InChI=1S/C43H25N5/c1-2-8-26(9-3-1)39-32-11-4-5-13-36(32)47-43-33(39)18-14-27-15-20-38(48-41(27)43)37-21-17-29-24-28(16-19-35(29)46-37)34-25-30-10-6-22-44-40(30)42-31(34)12-7-23-45-42/h1-25H
• InChIKey: PBZPXISVLSHDIC-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	10.58
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 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The IUPAC name of 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (CID 139445845) is 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

What is the SMILES notation for 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The canonical SMILES for 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5cc(-c6cc7cccnc7c7ncccc67)ccc5n4)nc23)cc1.

What is the InChIKey of 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The InChIKey is PBZPXISVLSHDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5/c1-2-8-26(9-3-1)39-32-11-4-5-13-36(32)47-43-33(39)18-14-27-15-20-38(48-41(27)43)37-21-17-29-24-28(16-19-35(29)46-37)34-25-30-10-6-22-44-40(30)42-31(34)12-7-23-45-42/h1-25H.

What are the key properties of 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 611.71 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).