4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine

C47H33N3 — CID 129044308

About 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine

4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 129044308) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 129044308
• Molecular Formula: C47H33N3
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.27
• IUPAC Name: 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: C1=CC(c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)CC=C1c1ccccc1
• InChI: InChI=1S/C47H33N3/c1-2-9-32(10-3-1)33-18-26-38(27-19-33)47-49-45(36-22-16-34(17-23-36)40-12-8-28-48-31-40)30-46(50-47)37-24-20-35(21-25-37)44-29-39-11-4-5-13-41(39)42-14-6-7-15-43(42)44/h1-26,28-31,38H,27H2
• InChIKey: RZNVLVVABJDTSJ-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 129044308) is 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine is C1=CC(c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)CC=C1c1ccccc1.

What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is RZNVLVVABJDTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-2-9-32(10-3-1)33-18-26-38(27-19-33)47-49-45(36-22-16-34(17-23-36)40-12-8-28-48-31-40)30-46(50-47)37-24-20-35(21-25-37)44-29-39-11-4-5-13-41(39)42-14-6-7-15-43(42)44/h1-26,28-31,38H,27H2.

What are the key properties of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 639.80 g/mol, XLogP of 11.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 129044308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).