2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline

C41H27N3 — CID 139363955

About 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline

2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline (PubChem CID 139363955) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline.

Molecular Properties

• Compound Name: 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline
• PubChem CID: 139363955
• Molecular Formula: C41H27N3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6cc7ccccc7cc6n5)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C41H27N3/c1-3-10-28(11-4-1)29-18-20-30(21-19-29)39-27-40(44-41(43-39)31-12-5-2-6-13-31)35-17-9-16-34(25-35)37-23-22-36-24-32-14-7-8-15-33(32)26-38(36)42-37/h1-27H
• InChIKey: QRQCHNBAEZSDOP-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline?

The IUPAC name of 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline (CID 139363955) is 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline.

What is the SMILES notation for 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline?

The canonical SMILES for 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6cc7ccccc7cc6n5)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline?

The InChIKey is QRQCHNBAEZSDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c1-3-10-28(11-4-1)29-18-20-30(21-19-29)39-27-40(44-41(43-39)31-12-5-2-6-13-31)35-17-9-16-34(25-35)37-23-22-36-24-32-14-7-8-15-33(32)26-38(36)42-37/h1-27H.

What are the key properties of 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline?

2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline has a molecular weight of 561.69 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]quinoline is sourced from PubChem (CID 139363955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).