4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile

C44H29N3Si — CID 153318409

IUPAC4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H29N3Si/c1-46-41-29-33(31-45)40(30-44(41)47-42-23-13-11-21-38(42)39-22-12-14-24-43(39)47)32-25-27-37(28-26-32)48(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-30H
InChIKeyVCIUTGGFBGUYRG-UHFFFAOYSA-N
MW627.82 g/mol
LogP8.25
Rot. Bonds6

About 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile

4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile (PubChem CID 153318409) has the molecular formula C44H29N3Si and a molecular weight of 627.82 g/mol. Its IUPAC name is 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
PubChem CID153318409
Molecular FormulaC44H29N3Si
Molecular Weight627.82 g/mol
Exact Mass627.21
IUPAC Name4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H29N3Si/c1-46-41-29-33(31-45)40(30-44(41)47-42-23-13-11-21-38(42)39-22-12-14-24-43(39)47)32-25-27-37(28-26-32)48(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-30H
InChIKeyVCIUTGGFBGUYRG-UHFFFAOYSA-N
XLogP8.25
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9-[4-cyano-2-isocyano-5-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318236
9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318525
4-carbazol-9-yl-3-isocyano-5-(4-triphenylsilylphenyl)benzonitrile
CID 153318635
2-(3-cyanocarbazol-9-yl)-5-(4-triphenylsilylphenyl)benzene-1,4-dicarbonitrile
CID 148966852
2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile
CID 153318620
3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile
CID 153318872
2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile
CID 153318850
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 140731437
3-carbazol-9-yl-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318562
9-[2-(2-cyano-4-triphenylsilylphenyl)-5-isocyanophenyl]carbazole-3-carbonitrile
CID 153318709
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318851

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile?
The IUPAC name of 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile (CID 153318409) is 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile?
The canonical SMILES for 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile?
The InChIKey is VCIUTGGFBGUYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3Si/c1-46-41-29-33(31-45)40(30-44(41)47-42-23-13-11-21-38(42)39-22-12-14-24-43(39)47)32-25-27-37(28-26-32)48(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-30H.
What are the key properties of 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile?
4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile has a molecular weight of 627.82 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile is sourced from PubChem (CID 153318409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).