3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C47H31N5 — CID 162479927

About 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile

3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 162479927) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 162479927
• Molecular Formula: C47H31N5
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.26
• IUPAC Name: 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(-c3cccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)c1
• InChI: InChI=1S/C47H31N5/c48-32-33-16-14-17-34(30-33)44-49-45(51-46(50-44)52-42-28-12-10-26-40(42)41-27-11-13-29-43(41)52)35-18-15-25-39(31-35)47(36-19-4-1-5-20-36,37-21-6-2-7-22-37)38-23-8-3-9-24-38/h1-31H
• InChIKey: LRNFVXRANZJNHO-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 162479927) is 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3cccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)c1.

What is the InChIKey of 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LRNFVXRANZJNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c48-32-33-16-14-17-34(30-33)44-49-45(51-46(50-44)52-42-28-12-10-26-40(42)41-27-11-13-29-43(41)52)35-18-15-25-39(31-35)47(36-19-4-1-5-20-36,37-21-6-2-7-22-37)38-23-8-3-9-24-38/h1-31H.

What are the key properties of 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 665.80 g/mol, XLogP of 10.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-carbazol-9-yl-6-(3-tritylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 162479927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).