6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine

C57H37N3 — CID 122665665

About 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine

6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665665) has the molecular formula C57H37N3 and a molecular weight of 763.94 g/mol. Its IUPAC name is 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122665665
• Molecular Formula: C57H37N3
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.30
• IUPAC Name: 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6ccccc67)cc5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C57H37N3/c1-3-13-38(14-4-1)45-18-11-20-47(35-45)54-37-53(59-57(60-54)48-21-12-19-46(36-48)39-15-5-2-6-16-39)43-29-25-40(26-30-43)41-27-31-44(32-28-41)56-51-34-33-42-17-7-8-22-49(42)55(51)50-23-9-10-24-52(50)58-56/h1-37H
• InChIKey: YKNMIWRXZOZKEI-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	15.00
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 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine (CID 122665665) is 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6ccccc67)cc5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

The InChIKey is YKNMIWRXZOZKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3/c1-3-13-38(14-4-1)45-18-11-20-47(35-45)54-37-53(59-57(60-54)48-21-12-19-46(36-48)39-15-5-2-6-16-39)43-29-25-40(26-30-43)41-27-31-44(32-28-41)56-51-34-33-42-17-7-8-22-49(42)55(51)50-23-9-10-24-52(50)58-56/h1-37H.

What are the key properties of 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 763.94 g/mol, XLogP of 15.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).