3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile

C53H32N6 — CID 155656799

About 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile

3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 155656799) has the molecular formula C53H32N6 and a molecular weight of 752.88 g/mol. Its IUPAC name is 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
• PubChem CID: 155656799
• Molecular Formula: C53H32N6
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.27
• IUPAC Name: 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C53H32N6/c1-55-43-24-14-23-41(30-43)46-33-42(53-57-51(37-18-7-3-8-19-37)56-52(58-53)38-20-9-4-10-21-38)32-45(40-22-13-15-35(29-40)34-54)50(46)59-48-26-12-11-25-44(48)47-31-39(27-28-49(47)59)36-16-5-2-6-17-36/h2-33H
• InChIKey: SMCLXDOPNXNAJD-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 71.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?

The IUPAC name of 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile (CID 155656799) is 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1.

What is the InChIKey of 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?

The InChIKey is SMCLXDOPNXNAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N6/c1-55-43-24-14-23-41(30-43)46-33-42(53-57-51(37-18-7-3-8-19-37)56-52(58-53)38-20-9-4-10-21-38)32-45(40-22-13-15-35(29-40)34-54)50(46)59-48-26-12-11-25-44(48)47-31-39(27-28-49(47)59)36-16-5-2-6-17-36/h2-33H.

What are the key properties of 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?

3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 752.88 g/mol, XLogP of 13.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 155656799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).