5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile

C42H22N6 — CID 167064151

About 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile

5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 167064151) has the molecular formula C42H22N6 and a molecular weight of 610.68 g/mol. Its IUPAC name is 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 167064151
• Molecular Formula: C42H22N6
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.19
• IUPAC Name: 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc(-c3nc4ccccc4c4c(C#N)cc5nc(-c6ccccc6)c(-c6ccccc6)nc5c34)cc2)c1
• InChI: InChI=1S/C42H22N6/c43-23-26-19-27(24-44)21-32(20-26)28-15-17-31(18-16-28)39-38-37(34-13-7-8-14-35(34)46-39)33(25-45)22-36-42(38)48-41(30-11-5-2-6-12-30)40(47-36)29-9-3-1-4-10-29/h1-22H
• InChIKey: FWBIRMSXAHHJDY-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 110.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile (CID 167064151) is 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-c3nc4ccccc4c4c(C#N)cc5nc(-c6ccccc6)c(-c6ccccc6)nc5c34)cc2)c1.

What is the InChIKey of 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is FWBIRMSXAHHJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N6/c43-23-26-19-27(24-44)21-32(20-26)28-15-17-31(18-16-28)39-38-37(34-13-7-8-14-35(34)46-39)33(25-45)22-36-42(38)48-41(30-11-5-2-6-12-30)40(47-36)29-9-3-1-4-10-29/h1-22H.

What are the key properties of 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile?

5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 610.68 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167064151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).