7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine

C52H31N5 — CID 164767615

About 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine

7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine (PubChem CID 164767615) has the molecular formula C52H31N5 and a molecular weight of 725.86 g/mol. Its IUPAC name is 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
• PubChem CID: 164767615
• Molecular Formula: C52H31N5
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.26
• IUPAC Name: 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
• SMILES: [C-]#[N+]c1cc2c(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc3ccccc3c2c2nc(-c3ccccc3)c(-c3ccccc3)nc12
• InChI: InChI=1S/C52H31N5/c1-53-44-32-42-47(52-51(44)55-49(34-15-4-2-5-16-34)50(56-52)35-17-6-3-7-18-35)41-23-8-11-24-43(41)54-48(42)37-20-14-19-36(31-37)33-27-29-38(30-28-33)57-45-25-12-9-21-39(45)40-22-10-13-26-46(40)57/h2-32H
• InChIKey: IPBHDTYZXQNYGP-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The IUPAC name of 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine (CID 164767615) is 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine.

What is the SMILES notation for 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The canonical SMILES for 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine is [C-]#[N+]c1cc2c(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc3ccccc3c2c2nc(-c3ccccc3)c(-c3ccccc3)nc12.

What is the InChIKey of 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The InChIKey is IPBHDTYZXQNYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5/c1-53-44-32-42-47(52-51(44)55-49(34-15-4-2-5-16-34)50(56-52)35-17-6-3-7-18-35)41-23-8-11-24-43(41)54-48(42)37-20-14-19-36(31-37)33-27-29-38(30-28-33)57-45-25-12-9-21-39(45)40-22-10-13-26-46(40)57/h2-32H.

What are the key properties of 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine has a molecular weight of 725.86 g/mol, XLogP of 13.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 164767615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).