4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

C63H40N4 — CID 155249601

About 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 155249601) has the molecular formula C63H40N4 and a molecular weight of 853.04 g/mol. Its IUPAC name is 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 155249601
• Molecular Formula: C63H40N4
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.33
• IUPAC Name: 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6c(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cccc6c6c5ccc5ccccc56)c4)cc3)n2)cc1
• InChI: InChI=1S/C63H40N4/c1-3-16-44(17-4-1)56-40-57(45-18-5-2-6-19-45)65-63(64-56)46-31-29-41(30-32-46)47-20-13-21-48(39-47)61-55-38-35-42-15-7-8-22-50(42)60(55)54-26-14-25-51(62(54)66-61)43-33-36-49(37-34-43)67-58-27-11-9-23-52(58)53-24-10-12-28-59(53)67/h1-40H
• InChIKey: KZZUGHCIPPSGRQ-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	16.43
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-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 155249601) is 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6c(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cccc6c6c5ccc5ccccc56)c4)cc3)n2)cc1.

What is the InChIKey of 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

The InChIKey is KZZUGHCIPPSGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4/c1-3-16-44(17-4-1)56-40-57(45-18-5-2-6-19-45)65-63(64-56)46-31-29-41(30-32-46)47-20-13-21-48(39-47)61-55-38-35-42-15-7-8-22-50(42)60(55)54-26-14-25-51(62(54)66-61)43-33-36-49(37-34-43)67-58-27-11-9-23-52(58)53-24-10-12-28-59(53)67/h1-40H.

What are the key properties of 4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 853.04 g/mol, XLogP of 16.43, 7 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-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 155249601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).