5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile

C44H20N8 — CID 164767960

About 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile

5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile (PubChem CID 164767960) has the molecular formula C44H20N8 and a molecular weight of 660.70 g/mol. Its IUPAC name is 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 164767960
• Molecular Formula: C44H20N8
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.18
• IUPAC Name: 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3cc(-c4cc(C#N)cc(C#N)c4)c4c5ccccc5nc(-c5ccc([N+]#[C-])cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1
• InChI: InChI=1S/C44H20N8/c1-47-32-14-8-28(9-15-32)41-40-39(35-6-4-5-7-37(35)50-41)36(31-21-26(24-45)20-27(22-31)25-46)23-38-44(40)52-43(30-12-18-34(49-3)19-13-30)42(51-38)29-10-16-33(48-2)17-11-29/h4-23H
• InChIKey: RQWYDLVZZIGJJH-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 99.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	11.39
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 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile (CID 164767960) is 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2nc3cc(-c4cc(C#N)cc(C#N)c4)c4c5ccccc5nc(-c5ccc([N+]#[C-])cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.

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

The InChIKey is RQWYDLVZZIGJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20N8/c1-47-32-14-8-28(9-15-32)41-40-39(35-6-4-5-7-37(35)50-41)36(31-21-26(24-45)20-27(22-31)25-46)23-38-44(40)52-43(30-12-18-34(49-3)19-13-30)42(51-38)29-10-16-33(48-2)17-11-29/h4-23H.

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

5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile has a molecular weight of 660.70 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164767960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).