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

C61H37N3 — CID 122665626

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

6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665626) has the molecular formula C61H37N3 and a molecular weight of 811.99 g/mol. Its IUPAC name is 6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122665626
• Molecular Formula: C61H37N3
• Molecular Weight: 811.99 g/mol
• Exact Mass: 811.30
• IUPAC Name: 6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine
• SMILES: c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)cc(-c2nc(-c3cc4ccccc4c4ccccc34)cc(-c3cc4ccccc4c4ccccc34)n2)c1
• InChI: InChI=1S/C61H37N3/c1-6-21-47-39(14-1)32-33-53-59(47)52-26-11-12-27-56(52)62-60(53)40-30-28-38(29-31-40)41-17-13-18-44(34-41)61-63-57(54-35-42-15-2-4-19-45(42)48-22-7-9-24-50(48)54)37-58(64-61)55-36-43-16-3-5-20-46(43)49-23-8-10-25-51(49)55/h1-37H
• InChIKey: PFBZOSLUFKDCCE-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.99
LogP ≤ 5	16.28
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-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine (CID 122665626) is 6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine.

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

The canonical SMILES for 6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine is c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)cc(-c2nc(-c3cc4ccccc4c4ccccc34)cc(-c3cc4ccccc4c4ccccc34)n2)c1.

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

The InChIKey is PFBZOSLUFKDCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3/c1-6-21-47-39(14-1)32-33-53-59(47)52-26-11-12-27-56(52)62-60(53)40-30-28-38(29-31-40)41-17-13-18-44(34-41)61-63-57(54-35-42-15-2-4-19-45(42)48-22-7-9-24-50(48)54)37-58(64-61)55-36-43-16-3-5-20-46(43)49-23-8-10-25-51(49)55/h1-37H.

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

6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 811.99 g/mol, XLogP of 16.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).