2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine

C53H34N2 — CID 176632419

About 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine

2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine (PubChem CID 176632419) has the molecular formula C53H34N2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
• PubChem CID: 176632419
• Molecular Formula: C53H34N2
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.27
• IUPAC Name: 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
• SMILES: C1=Cc2c(cccc2-c2cc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)nc(-c3ccccc3)n2)C(c2ccccc2)=CC1
• InChI: InChI=1S/C53H34N2/c1-3-11-34(12-4-1)43-17-7-8-18-46-45(43)19-10-20-47(46)50-33-49(54-53(55-50)38-13-5-2-6-14-38)42-26-24-39-31-41(25-23-40(39)32-42)44-29-27-37-22-21-35-15-9-16-36-28-30-48(44)52(37)51(35)36/h1-6,8-33H,7H2
• InChIKey: MTUSTLPFQDBDQC-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?

The IUPAC name of 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine (CID 176632419) is 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine.

What is the SMILES notation for 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?

The canonical SMILES for 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine is C1=Cc2c(cccc2-c2cc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)nc(-c3ccccc3)n2)C(c2ccccc2)=CC1.

What is the InChIKey of 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?

The InChIKey is MTUSTLPFQDBDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2/c1-3-11-34(12-4-1)43-17-7-8-18-46-45(43)19-10-20-47(46)50-33-49(54-53(55-50)38-13-5-2-6-14-38)42-26-24-39-31-41(25-23-40(39)32-42)44-29-27-37-22-21-35-15-9-16-36-28-30-48(44)52(37)51(35)36/h1-6,8-33H,7H2.

What are the key properties of 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?

2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine has a molecular weight of 698.87 g/mol, XLogP of 14.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 176632419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).