6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

C44H28N4 — CID 122666066

About 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122666066) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122666066
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C44H28N4/c1-2-11-34(12-3-1)44-47-40(28-41(48-44)39-16-8-9-27-45-39)32-21-17-29(18-22-32)30-19-23-33(24-20-30)43-37-26-25-31-10-4-5-13-35(31)42(37)36-14-6-7-15-38(36)46-43/h1-28H
• InChIKey: RMMAHJACHFVWTB-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 122666066) is 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)cc1.

What is the InChIKey of 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

The InChIKey is RMMAHJACHFVWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-2-11-34(12-3-1)44-47-40(28-41(48-44)39-16-8-9-27-45-39)32-21-17-29(18-22-32)30-19-23-33(24-20-30)43-37-26-25-31-10-4-5-13-35(31)42(37)36-14-6-7-15-38(36)46-43/h1-28H.

What are the key properties of 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 612.74 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122666066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).