2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine

C52H36N2 — CID 134407069

About 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 134407069) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
• PubChem CID: 134407069
• Molecular Formula: C52H36N2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.29
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
• SMILES: C1=CCC(c2nc(-c3ccccc3)cc(-c3ccccc3-c3ccccc3-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)n2)C=C1
• InChI: InChI=1S/C52H36N2/c1-3-17-35(18-4-1)50-34-51(54-52(53-50)36-19-5-2-6-20-36)48-30-16-15-28-45(48)42-25-11-9-23-40(42)39-22-8-7-21-38(39)37-31-32-47-44-27-12-10-24-41(44)43-26-13-14-29-46(43)49(47)33-37/h1-19,21-34,36H,20H2
• InChIKey: INIDVJXAWXPSFA-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	13.87
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-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine (CID 134407069) is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine.

What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine?

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine is C1=CCC(c2nc(-c3ccccc3)cc(-c3ccccc3-c3ccccc3-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)n2)C=C1.

What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine?

The InChIKey is INIDVJXAWXPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-3-17-35(18-4-1)50-34-51(54-52(53-50)36-19-5-2-6-20-36)48-30-16-15-28-45(48)42-25-11-9-23-40(42)39-22-8-7-21-38(39)37-31-32-47-44-27-12-10-24-41(44)43-26-13-14-29-46(43)49(47)33-37/h1-19,21-34,36H,20H2.

What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine?

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 688.87 g/mol, XLogP of 13.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 134407069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).