6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine

C52H30N4 — CID 164767837

About 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine

6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine (PubChem CID 164767837) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine
• PubChem CID: 164767837
• Molecular Formula: C52H30N4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.25
• IUPAC Name: 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine
• SMILES: [C-]#[N+]c1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c1)nc1ccccc12
• InChI: InChI=1S/C52H30N4/c1-53-45-31-46-52(56-51(33-17-6-3-7-18-33)50(55-46)32-15-4-2-5-16-32)47-42-25-12-13-26-44(42)54-49(48(45)47)36-20-14-19-34(29-36)35-27-28-41-39-23-9-8-21-37(39)38-22-10-11-24-40(38)43(41)30-35/h2-31H
• InChIKey: GVPOZQSKVGGYSY-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine?

The IUPAC name of 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine (CID 164767837) is 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine.

What is the SMILES notation for 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine?

The canonical SMILES for 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine is [C-]#[N+]c1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c1)nc1ccccc12.

What is the InChIKey of 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine?

The InChIKey is GVPOZQSKVGGYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-53-45-31-46-52(56-51(33-17-6-3-7-18-33)50(55-46)32-15-4-2-5-16-32)47-42-25-12-13-26-44(42)54-49(48(45)47)36-20-14-19-34(29-36)35-27-28-41-39-23-9-8-21-37(39)38-22-10-11-24-40(38)43(41)30-35/h2-31H.

What are the key properties of 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine?

6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine has a molecular weight of 710.84 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-2,3-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 164767837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).