2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine

C41H29N3 — CID 145093945

About 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine

2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 145093945) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 145093945
• Molecular Formula: C41H29N3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine
• SMILES: C1=C(c2ccccc2)CCC=C1c1cc(-c2cccc(-c3cccnc3)c2)nc(-c2cc3ccccc3c3ccccc23)n1
• InChI: InChI=1S/C41H29N3/c1-2-11-28(12-3-1)29-14-8-16-32(23-29)39-26-40(33-17-9-15-30(24-33)34-18-10-22-42-27-34)44-41(43-39)38-25-31-13-4-5-19-35(31)36-20-6-7-21-37(36)38/h1-7,9-13,15-27H,8,14H2
• InChIKey: CEWJGMYGBQDOQV-UHFFFAOYSA-N
• XLogP: 10.44
• 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	563.70
LogP ≤ 5	10.44
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 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 145093945) is 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine is C1=C(c2ccccc2)CCC=C1c1cc(-c2cccc(-c3cccnc3)c2)nc(-c2cc3ccccc3c3ccccc23)n1.

What is the InChIKey of 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is CEWJGMYGBQDOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3/c1-2-11-28(12-3-1)29-14-8-16-32(23-29)39-26-40(33-17-9-15-30(24-33)34-18-10-22-42-27-34)44-41(43-39)38-25-31-13-4-5-19-35(31)36-20-6-7-21-37(36)38/h1-7,9-13,15-27H,8,14H2.

What are the key properties of 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine?

2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 563.70 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 145093945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).