5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

C57H31F3N8 — CID 160887482

About 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 160887482) has the molecular formula C57H31F3N8 and a molecular weight of 884.92 g/mol. Its IUPAC name is 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 160887482
• Molecular Formula: C57H31F3N8
• Molecular Weight: 884.92 g/mol
• Exact Mass: 884.26
• IUPAC Name: 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c1
• InChI: InChI=1S/C57H31F3N8/c1-34-18-20-45(50(22-34)57(58,59)60)39-19-21-52-49(28-39)46-16-10-11-17-51(46)68(52)53-47(40-24-35(32-61)23-36(25-40)33-62)29-42(30-48(53)41-26-43(63-2)31-44(27-41)64-3)56-66-54(37-12-6-4-7-13-37)65-55(67-56)38-14-8-5-9-15-38/h4-31H,1H3
• InChIKey: VXDBWNJPHLOATO-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 99.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.92
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (CID 160887482) is 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c1.

What is the InChIKey of 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is VXDBWNJPHLOATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31F3N8/c1-34-18-20-45(50(22-34)57(58,59)60)39-19-21-52-49(28-39)46-16-10-11-17-51(46)68(52)53-47(40-24-35(32-61)23-36(25-40)33-62)29-42(30-48(53)41-26-43(63-2)31-44(27-41)64-3)56-66-54(37-12-6-4-7-13-37)65-55(67-56)38-14-8-5-9-15-38/h4-31H,1H3.

What are the key properties of 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 884.92 g/mol, XLogP of 15.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 160887482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).