9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile

C45H28N4Si — CID 153318525

IUPAC9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c(C#N)cc1-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H28N4Si/c1-48-42-29-45(49-43-20-12-11-19-39(43)41-27-32(30-46)21-26-44(41)49)34(31-47)28-40(42)33-22-24-38(25-23-33)50(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-29H
InChIKeyAHVMLVQDYCZRFG-UHFFFAOYSA-N
MW652.83 g/mol
LogP8.12
Rot. Bonds6

About 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile

9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 153318525) has the molecular formula C45H28N4Si and a molecular weight of 652.83 g/mol. Its IUPAC name is 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
PubChem CID153318525
Molecular FormulaC45H28N4Si
Molecular Weight652.83 g/mol
Exact Mass652.21
IUPAC Name9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c(C#N)cc1-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H28N4Si/c1-48-42-29-45(49-43-20-12-11-19-39(43)41-27-32(30-46)21-26-44(41)49)34(31-47)28-40(42)33-22-24-38(25-23-33)50(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-29H
InChIKeyAHVMLVQDYCZRFG-UHFFFAOYSA-N
XLogP8.12
TPSA56.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-(3-cyanocarbazol-9-yl)-5-(4-triphenylsilylphenyl)benzene-1,4-dicarbonitrile
CID 148966852
4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318409
9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318851
9-[2-(2-cyano-4-triphenylsilylphenyl)-5-isocyanophenyl]carbazole-3-carbonitrile
CID 153318709
4-carbazol-9-yl-3-isocyano-5-(4-triphenylsilylphenyl)benzonitrile
CID 153318635
9-[4-cyano-3-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 148589577
9-[4-(2-cyano-4-isocyano-3-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318284
9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 154591983
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318330
9-[3-cyano-6-isocyano-2-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318523

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (CID 153318525) is 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c(C#N)cc1-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is AHVMLVQDYCZRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4Si/c1-48-42-29-45(49-43-20-12-11-19-39(43)41-27-32(30-46)21-26-44(41)49)34(31-47)28-40(42)33-22-24-38(25-23-33)50(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-29H.
What are the key properties of 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 652.83 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153318525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).