4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

C43H31N3 — CID 166831750

About 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 166831750) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 166831750
• Molecular Formula: C43H31N3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.25
• IUPAC Name: 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: C1=CC(c2ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)cc2)=CCC1
• InChI: InChI=1S/C43H31N3/c1-2-9-30(10-3-1)31-18-22-34(23-19-31)41-28-42(35-24-20-32(21-25-35)38-15-8-26-44-29-38)46-43(45-41)37-14-6-13-36(27-37)40-17-7-12-33-11-4-5-16-39(33)40/h2,4-29H,1,3H2
• InChIKey: HKNPXJNORZTQEB-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 166831750) is 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is C1=CC(c2ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)cc2)=CCC1.

What is the InChIKey of 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is HKNPXJNORZTQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c1-2-9-30(10-3-1)31-18-22-34(23-19-31)41-28-42(35-24-20-32(21-25-35)38-15-8-26-44-29-38)46-43(45-41)37-14-6-13-36(27-37)40-17-7-12-33-11-4-5-16-39(33)40/h2,4-29H,1,3H2.

What are the key properties of 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 589.74 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 166831750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).