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

C59H36N6 — CID 155656523

IUPAC3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C59H36N6/c1-61-49-27-15-26-47(33-49)51-37-48(59-63-57(42-21-10-4-11-22-42)62-58(64-59)43-23-12-5-13-24-43)36-50(46-25-14-16-39(32-46)38-60)56(51)65-54-30-28-44(40-17-6-2-7-18-40)34-52(54)53-35-45(29-31-55(53)65)41-19-8-3-9-20-41/h2-37H
InChIKeyNFIRDWUAMGMMPR-UHFFFAOYSA-N
MW828.98 g/mol
LogP15.06
Rot. Bonds8

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

3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155656523) has the molecular formula C59H36N6 and a molecular weight of 828.98 g/mol. Its IUPAC name is 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
PubChem CID155656523
Molecular FormulaC59H36N6
Molecular Weight828.98 g/mol
Exact Mass828.30
IUPAC Name3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C59H36N6/c1-61-49-27-15-26-47(33-49)51-37-48(59-63-57(42-21-10-4-11-22-42)62-58(64-59)43-23-12-5-13-24-43)36-50(46-25-14-16-39(32-46)38-60)56(51)65-54-30-28-44(40-17-6-2-7-18-40)34-52(54)53-35-45(29-31-55(53)65)41-19-8-3-9-20-41/h2-37H
InChIKeyNFIRDWUAMGMMPR-UHFFFAOYSA-N
XLogP15.06
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.98
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799
3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446404
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155656677
3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446457
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
CID 155656586
3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 162500584
3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446414
3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656715
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035969
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 155656523) is 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is NFIRDWUAMGMMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N6/c1-61-49-27-15-26-47(33-49)51-37-48(59-63-57(42-21-10-4-11-22-42)62-58(64-59)43-23-12-5-13-24-43)36-50(46-25-14-16-39(32-46)38-60)56(51)65-54-30-28-44(40-17-6-2-7-18-40)34-52(54)53-35-45(29-31-55(53)65)41-19-8-3-9-20-41/h2-37H.
What are the key properties of 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 828.98 g/mol, XLogP of 15.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155656523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).