4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline

C63H37N3 — CID 146332327

About 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline

4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline (PubChem CID 146332327) has the molecular formula C63H37N3 and a molecular weight of 836.01 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline.

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline
• PubChem CID: 146332327
• Molecular Formula: C63H37N3
• Molecular Weight: 836.01 g/mol
• Exact Mass: 835.30
• IUPAC Name: 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc4c(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccc6ccc7cccc8ccc5c6c78)cc34)cc2)cc1
• InChI: InChI=1S/C63H37N3/c1-2-8-38(9-3-1)39-15-23-47(24-16-39)61-55-37-49(50-31-27-45-21-19-41-10-6-12-43-29-33-52(50)59(45)57(41)43)36-54(51-32-28-46-22-20-42-11-7-13-44-30-34-53(51)60(46)58(42)44)62(55)66-63(65-61)48-25-17-40(18-26-48)56-14-4-5-35-64-56/h1-37H
• InChIKey: NXNUYPYBRNVXST-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline?

The IUPAC name of 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline (CID 146332327) is 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline.

What is the SMILES notation for 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline?

The canonical SMILES for 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc4c(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccc6ccc7cccc8ccc5c6c78)cc34)cc2)cc1.

What is the InChIKey of 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline?

The InChIKey is NXNUYPYBRNVXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N3/c1-2-8-38(9-3-1)39-15-23-47(24-16-39)61-55-37-49(50-31-27-45-21-19-41-10-6-12-43-29-33-52(50)59(45)57(41)43)36-54(51-32-28-46-22-20-42-11-7-13-44-30-34-53(51)60(46)58(42)44)62(55)66-63(65-61)48-25-17-40(18-26-48)56-14-4-5-35-64-56/h1-37H.

What are the key properties of 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline?

4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline has a molecular weight of 836.01 g/mol, XLogP of 16.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline is sourced from PubChem (CID 146332327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).