2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile

C44H22N8 — CID 70667457

About 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile

2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile (PubChem CID 70667457) has the molecular formula C44H22N8 and a molecular weight of 662.72 g/mol. Its IUPAC name is 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile
• PubChem CID: 70667457
• Molecular Formula: C44H22N8
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.20
• IUPAC Name: 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5C#N)c(-c5ccccc5C#N)nc4c3)cc2nc1-c1ccccc1C#N
• InChI: InChI=1S/C44H22N8/c45-23-29-9-1-5-13-33(29)41-43(35-15-7-3-11-31(35)25-47)51-39-21-27(17-19-37(39)49-41)28-18-20-38-40(22-28)52-44(36-16-8-4-12-32(36)26-48)42(50-38)34-14-6-2-10-30(34)24-46/h1-22H
• InChIKey: ARSKTFHCQHGVCE-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 146.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile?

The IUPAC name of 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile (CID 70667457) is 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile.

What is the SMILES notation for 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile?

The canonical SMILES for 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile is N#Cc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5C#N)c(-c5ccccc5C#N)nc4c3)cc2nc1-c1ccccc1C#N.

What is the InChIKey of 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile?

The InChIKey is ARSKTFHCQHGVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N8/c45-23-29-9-1-5-13-33(29)41-43(35-15-7-3-11-31(35)25-47)51-39-21-27(17-19-37(39)49-41)28-18-20-38-40(22-28)52-44(36-16-8-4-12-32(36)26-48)42(50-38)34-14-6-2-10-30(34)24-46/h1-22H.

What are the key properties of 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile?

2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile has a molecular weight of 662.72 g/mol, XLogP of 9.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 70667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).