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

C57H28N10 — CID 155656827

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

5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 155656827) has the molecular formula C57H28N10 and a molecular weight of 852.92 g/mol. Its IUPAC name is 5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 155656827
• Molecular Formula: C57H28N10
• Molecular Weight: 852.92 g/mol
• Exact Mass: 852.25
• IUPAC Name: 5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-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#N)cc4[N+]#[C-])ccc32)c1
• InChI: InChI=1S/C57H28N10/c1-61-44-26-42(27-45(31-44)62-2)49-30-43(57-65-55(38-12-6-4-7-13-38)64-56(66-57)39-14-8-5-9-15-39)29-48(41-23-36(33-59)22-37(24-41)34-60)54(49)67-52-17-11-10-16-47(52)50-28-40(19-21-53(50)67)46-20-18-35(32-58)25-51(46)63-3/h4-31H
• InChIKey: GHKCGWASFKSNRW-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 128.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.92
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile (CID 155656827) is 5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-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#N)cc4[N+]#[C-])ccc32)c1.

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

The InChIKey is GHKCGWASFKSNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H28N10/c1-61-44-26-42(27-45(31-44)62-2)49-30-43(57-65-55(38-12-6-4-7-13-38)64-56(66-57)39-14-8-5-9-15-39)29-48(41-23-36(33-59)22-37(24-41)34-60)54(49)67-52-17-11-10-16-47(52)50-28-40(19-21-53(50)67)46-20-18-35(32-58)25-51(46)63-3/h4-31H.

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

5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 852.92 g/mol, XLogP of 14.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155656827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).