5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile

C41H23N5 — CID 164767919

About 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile

5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 164767919) has the molecular formula C41H23N5 and a molecular weight of 585.67 g/mol. Its IUPAC name is 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 164767919
• Molecular Formula: C41H23N5
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.20
• IUPAC Name: 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccccc2-c2nc3ccccc3c3c2ccc2nc(-c4ccccc4)c(-c4ccccc4)nc23)c1
• InChI: InChI=1S/C41H23N5/c42-24-26-21-27(25-43)23-30(22-26)31-15-7-8-16-32(31)40-34-19-20-36-41(37(34)33-17-9-10-18-35(33)44-40)46-39(29-13-5-2-6-14-29)38(45-36)28-11-3-1-4-12-28/h1-23H
• InChIKey: SVXRIBTYTPYORH-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile (CID 164767919) is 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccccc2-c2nc3ccccc3c3c2ccc2nc(-c4ccccc4)c(-c4ccccc4)nc23)c1.

What is the InChIKey of 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is SVXRIBTYTPYORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5/c42-24-26-21-27(25-43)23-30(22-26)31-15-7-8-16-32(31)40-34-19-20-36-41(37(34)33-17-9-10-18-35(33)44-40)46-39(29-13-5-2-6-14-29)38(45-36)28-11-3-1-4-12-28/h1-23H.

What are the key properties of 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile?

5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 585.67 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164767919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).