3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile

C55H32N6 — CID 155656612

IUPAC3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc([N+]#[C-])c2)cc1
InChIInChI=1S/C55H32N6/c1-57-44-26-23-37(24-27-44)40-25-28-53-49(31-40)46-21-9-10-22-52(46)61(53)54-47(41-18-11-13-36(29-41)35-56)32-43(33-48(54)42-19-12-20-45(30-42)58-2)55-59-50(38-14-5-3-6-15-38)34-51(60-55)39-16-7-4-8-17-39/h3-34H
InChIKeyUOQIRMKFZOWTMS-UHFFFAOYSA-N
MW776.90 g/mol
LogP14.55
Rot. Bonds7

About 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile

3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 155656612) has the molecular formula C55H32N6 and a molecular weight of 776.90 g/mol. Its IUPAC name is 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
PubChem CID155656612
Molecular FormulaC55H32N6
Molecular Weight776.90 g/mol
Exact Mass776.27
IUPAC Name3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc([N+]#[C-])c2)cc1
InChIInChI=1S/C55H32N6/c1-57-44-26-23-37(24-27-44)40-25-28-53-49(31-40)46-21-9-10-22-52(46)61(53)54-47(41-18-11-13-36(29-41)35-56)32-43(33-48(54)42-19-12-20-45(30-42)58-2)55-59-50(38-14-5-3-6-15-38)34-51(60-55)39-16-7-4-8-17-39/h3-34H
InChIKeyUOQIRMKFZOWTMS-UHFFFAOYSA-N
XLogP14.55
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
CID 155656586
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155446439
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-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656715
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 159128911
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile?
The IUPAC name of 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile (CID 155656612) is 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc([N+]#[C-])c2)cc1.
What is the InChIKey of 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile?
The InChIKey is UOQIRMKFZOWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6/c1-57-44-26-23-37(24-27-44)40-25-28-53-49(31-40)46-21-9-10-22-52(46)61(53)54-47(41-18-11-13-36(29-41)35-56)32-43(33-48(54)42-19-12-20-45(30-42)58-2)55-59-50(38-14-5-3-6-15-38)34-51(60-55)39-16-7-4-8-17-39/h3-34H.
What are the key properties of 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile?
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 776.90 g/mol, XLogP of 14.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 155656612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).