3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile

C45H27N5 — CID 147109877

About 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile

3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile (PubChem CID 147109877) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile
• PubChem CID: 147109877
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc3ccccc3nc2-c2c3ccccc3c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c3ccccc23)c1
• InChI: InChI=1S/C45H27N5/c46-28-29-14-13-19-32(26-29)43-44(48-38-25-12-11-24-37(38)47-43)41-33-20-7-9-22-35(33)42(36-23-10-8-21-34(36)41)45-49-39(30-15-3-1-4-16-30)27-40(50-45)31-17-5-2-6-18-31/h1-27H
• InChIKey: BMHLBIUEYHZJBM-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile?

The IUPAC name of 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile (CID 147109877) is 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile.

What is the SMILES notation for 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile?

The canonical SMILES for 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile is N#Cc1cccc(-c2nc3ccccc3nc2-c2c3ccccc3c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c3ccccc23)c1.

What is the InChIKey of 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile?

The InChIKey is BMHLBIUEYHZJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-28-29-14-13-19-32(26-29)43-44(48-38-25-12-11-24-37(38)47-43)41-33-20-7-9-22-35(33)42(36-23-10-8-21-34(36)41)45-49-39(30-15-3-1-4-16-30)27-40(50-45)31-17-5-2-6-18-31/h1-27H.

What are the key properties of 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile?

3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 147109877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).