4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

C57H36N4 — CID 155249389

About 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (PubChem CID 155249389) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
• PubChem CID: 155249389
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5c(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H36N4/c1-3-15-39(16-4-1)50-36-51(59-57(58-50)42-17-5-2-6-18-42)40-26-28-41(29-27-40)55-49-35-32-37-14-7-8-19-44(37)54(49)48-23-13-22-45(56(48)60-55)38-30-33-43(34-31-38)61-52-24-11-9-20-46(52)47-21-10-12-25-53(47)61/h1-36H
• InChIKey: DOJHKQDQFGKUSH-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
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 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

The IUPAC name of 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (CID 155249389) is 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

The canonical SMILES for 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2cc(-c3ccc(-c4nc5c(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

The InChIKey is DOJHKQDQFGKUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-3-15-39(16-4-1)50-36-51(59-57(58-50)42-17-5-2-6-18-42)40-26-28-41(29-27-40)55-49-35-32-37-14-7-8-19-44(37)54(49)48-23-13-22-45(56(48)60-55)38-30-33-43(34-31-38)61-52-24-11-9-20-46(52)47-21-10-12-25-53(47)61/h1-36H.

What are the key properties of 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 155249389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).