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

C49H25N7 — CID 164767934

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

5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile (PubChem CID 164767934) has the molecular formula C49H25N7 and a molecular weight of 711.79 g/mol. Its IUPAC name is 5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 164767934
• Molecular Formula: C49H25N7
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.22
• IUPAC Name: 5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc(-c3nc4ccccc4c4c(-c5cc(C#N)cc(C#N)c5)cc5nc(-c6ccccc6)c(-c6ccccc6)nc5c34)cc2)c1
• InChI: InChI=1S/C49H25N7/c1-53-39-24-32(29-52)21-37(25-39)33-16-18-36(19-17-33)46-45-44(40-14-8-9-15-42(40)54-46)41(38-22-30(27-50)20-31(23-38)28-51)26-43-49(45)56-48(35-12-6-3-7-13-35)47(55-43)34-10-4-2-5-11-34/h2-26H
• InChIKey: GSUKRAKQMFCACW-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile (CID 164767934) is 5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(-c3nc4ccccc4c4c(-c5cc(C#N)cc(C#N)c5)cc5nc(-c6ccccc6)c(-c6ccccc6)nc5c34)cc2)c1.

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

The InChIKey is GSUKRAKQMFCACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25N7/c1-53-39-24-32(29-52)21-37(25-39)33-16-18-36(19-17-33)46-45-44(40-14-8-9-15-42(40)54-46)41(38-22-30(27-50)20-31(23-38)28-51)26-43-49(45)56-48(35-12-6-3-7-13-35)47(55-43)34-10-4-2-5-11-34/h2-26H.

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

5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile has a molecular weight of 711.79 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164767934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).