7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline

C37H21N5 — CID 139445698

About 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline

7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline (PubChem CID 139445698) has the molecular formula C37H21N5 and a molecular weight of 535.61 g/mol. Its IUPAC name is 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 139445698
• Molecular Formula: C37H21N5
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.18
• IUPAC Name: 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4c5ccccc5nc5c4ccc4cccnc45)c4ncccc34)nc12
• InChI: InChI=1S/C37H21N5/c1-2-10-30-27(8-1)32(29-15-13-23-7-4-20-39-34(23)37(29)42-30)28-17-16-25(26-9-5-21-40-36(26)28)31-18-14-24-12-11-22-6-3-19-38-33(22)35(24)41-31/h1-21H
• InChIKey: WAUMQPDQJKDDGW-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	8.91
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-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline (CID 139445698) is 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4c5ccccc5nc5c4ccc4cccnc45)c4ncccc34)nc12.

What is the InChIKey of 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

The InChIKey is WAUMQPDQJKDDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5/c1-2-10-30-27(8-1)32(29-15-13-23-7-4-20-39-34(23)37(29)42-30)28-17-16-25(26-9-5-21-40-36(26)28)31-18-14-24-12-11-22-6-3-19-38-33(22)35(24)41-31/h1-21H.

What are the key properties of 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline has a molecular weight of 535.61 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).