6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine

C48H30N2 — CID 118332209

About 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine

6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine (PubChem CID 118332209) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine
• PubChem CID: 118332209
• Molecular Formula: C48H30N2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.24
• IUPAC Name: 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2nc3ccccc3c3c2cc(-c2c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc24)c2ccccc23)cc1
• InChI: InChI=1S/C48H30N2/c1-2-14-31(15-3-1)48-43-29-42(35-19-4-5-20-36(35)47(43)41-25-10-11-26-44(41)50-48)46-39-23-8-6-21-37(39)45(38-22-7-9-24-40(38)46)33-17-12-16-32(28-33)34-18-13-27-49-30-34/h1-30H
• InChIKey: JFZWVEQVIMVFOL-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine?

The IUPAC name of 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine (CID 118332209) is 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine.

What is the SMILES notation for 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine?

The canonical SMILES for 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine is c1ccc(-c2nc3ccccc3c3c2cc(-c2c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc24)c2ccccc23)cc1.

What is the InChIKey of 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine?

The InChIKey is JFZWVEQVIMVFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-14-31(15-3-1)48-43-29-42(35-19-4-5-20-36(35)47(43)41-25-10-11-26-44(41)50-48)46-39-23-8-6-21-37(39)45(38-22-7-9-24-40(38)46)33-17-12-16-32(28-33)34-18-13-27-49-30-34/h1-30H.

What are the key properties of 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine?

6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine has a molecular weight of 634.78 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine is sourced from PubChem (CID 118332209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).