2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile

C41H26N6 — CID 59806454

About 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile

2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile (PubChem CID 59806454) has the molecular formula C41H26N6 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile
• PubChem CID: 59806454
• Molecular Formula: C41H26N6
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.22
• IUPAC Name: 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1nc2cc(-c3ccc4nc(/C(C)=C/C=C)c(-c5ccccc5C#N)nc4c3)ccc2nc1-c1ccccc1
• InChI: InChI=1S/C41H26N6/c1-4-12-26(2)38-40(31-16-9-8-15-30(31)25-42)46-36-23-28(19-21-34(36)44-38)29-20-22-35-37(24-29)47-41(32-17-10-11-18-33(32)43-3)39(45-35)27-13-6-5-7-14-27/h4-24H,1H2,2H3/b26-12+
• InChIKey: IDHPDQAQBVDJBO-RPPGKUMJSA-N
• XLogP: 10.25
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	10.25
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile?

The IUPAC name of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile (CID 59806454) is 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile.

What is the SMILES notation for 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile?

The canonical SMILES for 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1nc2cc(-c3ccc4nc(/C(C)=C/C=C)c(-c5ccccc5C#N)nc4c3)ccc2nc1-c1ccccc1.

What is the InChIKey of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile?

The InChIKey is IDHPDQAQBVDJBO-RPPGKUMJSA-N. The full InChI is InChI=1S/C41H26N6/c1-4-12-26(2)38-40(31-16-9-8-15-30(31)25-42)46-36-23-28(19-21-34(36)44-38)29-20-22-35-37(24-29)47-41(32-17-10-11-18-33(32)43-3)39(45-35)27-13-6-5-7-14-27/h4-24H,1H2,2H3/b26-12+.

What are the key properties of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile?

2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile has a molecular weight of 602.70 g/mol, XLogP of 10.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 59806454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).