2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline

C50H32N4 — CID 118641260

About 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline

2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline (PubChem CID 118641260) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline.

Molecular Properties

• Compound Name: 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
• PubChem CID: 118641260
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)nc4ccccc34)c2)cc1
• InChI: InChI=1S/C50H32N4/c1-3-14-33(15-4-1)37-19-13-20-39(30-37)48-43-24-11-12-25-45(43)51-49(54-48)36-28-26-35(27-29-36)47-32-46(34-16-5-2-6-17-34)52-50(53-47)44-31-38-18-7-8-21-40(38)41-22-9-10-23-42(41)44/h1-32H
• InChIKey: BEWRYWJGAHVDQP-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-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline?

The IUPAC name of 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline (CID 118641260) is 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline.

What is the SMILES notation for 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline?

The canonical SMILES for 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)nc4ccccc34)c2)cc1.

What is the InChIKey of 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline?

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

What are the key properties of 2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline?

2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)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-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline is sourced from PubChem (CID 118641260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).