2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline

C50H30N4 — CID 139446000

About 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline

2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline (PubChem CID 139446000) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 139446000
• Molecular Formula: C50H30N4
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.25
• IUPAC Name: 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7c8ccccc8nc8c7ccc7ccc(-c9ccccc9)nc78)ccc6c5)nc4c3n2)cc1
• InChI: InChI=1S/C50H30N4/c1-3-9-31(10-4-1)42-26-22-33-15-16-34-24-28-44(53-48(34)47(33)51-42)38-19-17-37-30-39(20-18-36(37)29-38)46-40-13-7-8-14-45(40)54-50-41(46)25-21-35-23-27-43(52-49(35)50)32-11-5-2-6-12-32/h1-30H
• InChIKey: QFXCPROSLUFTSU-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline (CID 139446000) is 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7c8ccccc8nc8c7ccc7ccc(-c9ccccc9)nc78)ccc6c5)nc4c3n2)cc1.

What is the InChIKey of 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The InChIKey is QFXCPROSLUFTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-3-9-31(10-4-1)42-26-22-33-15-16-34-24-28-44(53-48(34)47(33)51-42)38-19-17-37-30-39(20-18-36(37)29-38)46-40-13-7-8-14-45(40)54-50-41(46)25-21-35-23-27-43(52-49(35)50)32-11-5-2-6-12-32/h1-30H.

What are the key properties of 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline has a molecular weight of 686.82 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139446000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).