2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline

C50H32N4 — CID 118552233

About 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline

2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline (PubChem CID 118552233) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline
• PubChem CID: 118552233
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline
• SMILES: c1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5cccc6ccccc56)nc4)c3)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C50H32N4/c1-2-13-37(14-3-1)48-45-26-24-35-12-5-7-17-43(35)49(45)54-50(53-48)41-30-39(33-20-22-36(23-21-33)46-19-8-9-28-51-46)29-40(31-41)38-25-27-47(52-32-38)44-18-10-15-34-11-4-6-16-42(34)44/h1-32H
• InChIKey: WJCYRSRLROZMEG-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline?

The IUPAC name of 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline (CID 118552233) is 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline.

What is the SMILES notation for 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline?

The canonical SMILES for 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline is c1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5cccc6ccccc56)nc4)c3)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline?

The InChIKey is WJCYRSRLROZMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-2-13-37(14-3-1)48-45-26-24-35-12-5-7-17-43(35)49(45)54-50(53-48)41-30-39(33-20-22-36(23-21-33)46-19-8-9-28-51-46)29-40(31-41)38-25-27-47(52-32-38)44-18-10-15-34-11-4-6-16-42(34)44/h1-32H.

What are the key properties of 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline?

2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-naphthalen-1-yl-3-pyridinyl)-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 118552233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).