4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine

C52H31N5 — CID 165382909

About 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine

4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine (PubChem CID 165382909) has the molecular formula C52H31N5 and a molecular weight of 725.86 g/mol. Its IUPAC name is 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine.

Molecular Properties

• Compound Name: 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine
• PubChem CID: 165382909
• Molecular Formula: C52H31N5
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.26
• IUPAC Name: 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine
• SMILES: c1ccc(-c2nc3ccccc3c3c4c(c(-c5cc(-c6cc7ccccc7c7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)cc23)=NCN=4)cc1
• InChI: InChI=1S/C52H31N5/c1-2-14-31(15-3-1)49-44-28-43(50-51(54-30-53-50)48(44)40-24-12-13-25-45(40)55-49)47-29-46(41-26-32-16-4-6-18-34(32)36-20-8-10-22-38(36)41)56-52(57-47)42-27-33-17-5-7-19-35(33)37-21-9-11-23-39(37)42/h1-29H,30H2
• InChIKey: YPTKSDARRWVBQV-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 63.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?

The IUPAC name of 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine (CID 165382909) is 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine.

What is the SMILES notation for 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?

The canonical SMILES for 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine is c1ccc(-c2nc3ccccc3c3c4c(c(-c5cc(-c6cc7ccccc7c7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)cc23)=NCN=4)cc1.

What is the InChIKey of 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?

The InChIKey is YPTKSDARRWVBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5/c1-2-14-31(15-3-1)49-44-28-43(50-51(54-30-53-50)48(44)40-24-12-13-25-45(40)55-49)47-29-46(41-26-32-16-4-6-18-34(32)36-20-8-10-22-38(36)41)56-52(57-47)42-27-33-17-5-7-19-35(33)37-21-9-11-23-39(37)42/h1-29H,30H2.

What are the key properties of 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?

4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine has a molecular weight of 725.86 g/mol, XLogP of 11.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine is sourced from PubChem (CID 165382909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).