6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine

C55H33N3 — CID 122665638

About 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine

6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine (PubChem CID 122665638) has the molecular formula C55H33N3 and a molecular weight of 735.89 g/mol. Its IUPAC name is 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122665638
• Molecular Formula: C55H33N3
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.27
• IUPAC Name: 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
• SMILES: c1cc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2nc3ccccc3c3c2ccc2ccccc23)c1
• InChI: InChI=1S/C55H33N3/c1-6-21-41-34(14-1)28-29-47-53(41)46-26-11-12-27-50(46)56-54(47)38-18-13-17-37(30-38)51-33-52(48-31-35-15-2-4-19-39(35)42-22-7-9-24-44(42)48)58-55(57-51)49-32-36-16-3-5-20-40(36)43-23-8-10-25-45(43)49/h1-33H
• InChIKey: AHXCXWZLPBOPFB-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.89
LogP ≤ 5	14.61
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-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine (CID 122665638) is 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine is c1cc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2nc3ccccc3c3c2ccc2ccccc23)c1.

What is the InChIKey of 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

The InChIKey is AHXCXWZLPBOPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3/c1-6-21-41-34(14-1)28-29-47-53(41)46-26-11-12-27-50(46)56-54(47)38-18-13-17-37(30-38)51-33-52(48-31-35-15-2-4-19-39(35)42-22-7-9-24-44(42)48)58-55(57-51)49-32-36-16-3-5-20-40(36)43-23-8-10-25-45(43)49/h1-33H.

What are the key properties of 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine has a molecular weight of 735.89 g/mol, XLogP of 14.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).