2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline

C47H34N6 — CID 118552716

About 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline

2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline (PubChem CID 118552716) has the molecular formula C47H34N6 and a molecular weight of 682.83 g/mol. Its IUPAC name is 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline.

Molecular Properties

• Compound Name: 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline
• PubChem CID: 118552716
• Molecular Formula: C47H34N6
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.28
• IUPAC Name: 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline
• SMILES: Cc1ccc(-c2ccc3nc(-c4cc(-c5ccc(-c6ccccn6)nc5)cc(-c5ccc(C6C=CC=CN6)nc5)c4)nc(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C47H34N6/c1-31-13-15-32(16-14-31)34-17-20-41-40(28-34)46(33-9-3-2-4-10-33)53-47(52-41)39-26-37(35-18-21-44(50-29-35)42-11-5-7-23-48-42)25-38(27-39)36-19-22-45(51-30-36)43-12-6-8-24-49-43/h2-30,42,48H,1H3
• InChIKey: ZYDQXWSOPAQPBM-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 76.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline?

The IUPAC name of 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline (CID 118552716) is 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline.

What is the SMILES notation for 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline?

The canonical SMILES for 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline is Cc1ccc(-c2ccc3nc(-c4cc(-c5ccc(-c6ccccn6)nc5)cc(-c5ccc(C6C=CC=CN6)nc5)c4)nc(-c4ccccc4)c3c2)cc1.

What is the InChIKey of 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline?

The InChIKey is ZYDQXWSOPAQPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N6/c1-31-13-15-32(16-14-31)34-17-20-41-40(28-34)46(33-9-3-2-4-10-33)53-47(52-41)39-26-37(35-18-21-44(50-29-35)42-11-5-7-23-48-42)25-38(27-39)36-19-22-45(51-30-36)43-12-6-8-24-49-43/h2-30,42,48H,1H3.

What are the key properties of 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline?

2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline has a molecular weight of 682.83 g/mol, XLogP of 10.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-6-(4-methylphenyl)-4-phenylquinazoline is sourced from PubChem (CID 118552716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).