2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline

C52H34N4 — CID 155364604

About 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline

2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline (PubChem CID 155364604) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline
• PubChem CID: 155364604
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5ccc6ccc7c(-c8ccccc8)nc(-c8ccccc8)nc7c6c5)c4)n3)c2)cc1
• InChI: InChI=1S/C52H34N4/c1-5-15-35(16-6-1)40-23-13-25-43(31-40)48-34-47(37-17-7-2-8-18-37)53-52(54-48)44-26-14-24-41(32-44)42-28-27-36-29-30-45-49(38-19-9-3-10-20-38)55-51(39-21-11-4-12-22-39)56-50(45)46(36)33-42/h1-34H
• InChIKey: ZQXRYPWSKPPOQM-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	13.24
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-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline?

The IUPAC name of 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline (CID 155364604) is 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline.

What is the SMILES notation for 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline?

The canonical SMILES for 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5ccc6ccc7c(-c8ccccc8)nc(-c8ccccc8)nc7c6c5)c4)n3)c2)cc1.

What is the InChIKey of 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline?

The InChIKey is ZQXRYPWSKPPOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-5-15-35(16-6-1)40-23-13-25-43(31-40)48-34-47(37-17-7-2-8-18-37)53-52(54-48)44-26-14-24-41(32-44)42-28-27-36-29-30-45-49(38-19-9-3-10-20-38)55-51(39-21-11-4-12-22-39)56-50(45)46(36)33-42/h1-34H.

What are the key properties of 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline?

2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline has a molecular weight of 714.87 g/mol, XLogP of 13.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline is sourced from PubChem (CID 155364604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).