7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine

C50H30N6 — CID 164767619

About 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine

7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine (PubChem CID 164767619) has the molecular formula C50H30N6 and a molecular weight of 714.83 g/mol. Its IUPAC name is 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
• PubChem CID: 164767619
• Molecular Formula: C50H30N6
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.25
• IUPAC Name: 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
• SMILES: [C-]#[N+]c1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1ccccc1-c1cc(-c3ccccc3)nc(-c3ccccc3)n1)nc1ccccc12
• InChI: InChI=1S/C50H30N6/c1-51-42-31-43-49(56-47(34-22-10-4-11-23-34)46(53-43)33-20-8-3-9-21-33)44-38-28-16-17-29-39(38)52-48(45(42)44)37-27-15-14-26-36(37)41-30-40(32-18-6-2-7-19-32)54-50(55-41)35-24-12-5-13-25-35/h2-31H
• InChIKey: ZNZWISIKYRKWAS-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 68.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The IUPAC name of 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine (CID 164767619) is 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine.

What is the SMILES notation for 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The canonical SMILES for 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine is [C-]#[N+]c1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1ccccc1-c1cc(-c3ccccc3)nc(-c3ccccc3)n1)nc1ccccc12.

What is the InChIKey of 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The InChIKey is ZNZWISIKYRKWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6/c1-51-42-31-43-49(56-47(34-22-10-4-11-23-34)46(53-43)33-20-8-3-9-21-33)44-38-28-16-17-29-39(38)52-48(45(42)44)37-27-15-14-26-36(37)41-30-40(32-18-6-2-7-19-32)54-50(55-41)35-24-12-5-13-25-35/h2-31H.

What are the key properties of 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?

7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine has a molecular weight of 714.83 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 164767619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).