7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline

C51H31N3 — CID 134559323

About 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline

7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline (PubChem CID 134559323) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 134559323
• Molecular Formula: C51H31N3
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.25
• IUPAC Name: 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7ccccc7n6)cc5)c5ccccc45)nc23)cc1
• InChI: InChI=1S/C51H31N3/c1-2-13-34(14-3-1)48-41-19-9-11-21-45(41)53-51-42(48)29-26-36-28-31-46(54-50(36)51)49-39-17-7-5-15-37(39)47(38-16-6-8-18-40(38)49)35-24-22-33(23-25-35)44-30-27-32-12-4-10-20-43(32)52-44/h1-31H
• InChIKey: PBJWOEDZNJIILF-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline (CID 134559323) is 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7ccccc7n6)cc5)c5ccccc45)nc23)cc1.

What is the InChIKey of 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline?

The InChIKey is PBJWOEDZNJIILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c1-2-13-34(14-3-1)48-41-19-9-11-21-45(41)53-51-42(48)29-26-36-28-31-46(54-50(36)51)49-39-17-7-5-15-37(39)47(38-16-6-8-18-40(38)49)35-24-22-33(23-25-35)44-30-27-32-12-4-10-20-43(32)52-44/h1-31H.

What are the key properties of 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline?

7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline has a molecular weight of 685.83 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).