2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile

C45H28N4Si — CID 153318808

IUPAC2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)c1
InChIInChI=1S/C45H28N4Si/c1-48-35-25-26-42-40(29-35)39-21-11-12-22-41(39)49(42)43-23-13-14-33(30-46)45(43)32-24-27-44(34(28-32)31-47)50(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-29H
InChIKeyKNSHCVBQWXZBGZ-UHFFFAOYSA-N
MW652.83 g/mol
LogP8.12
Rot. Bonds6

About 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile

2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 153318808) has the molecular formula C45H28N4Si and a molecular weight of 652.83 g/mol. Its IUPAC name is 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile
PubChem CID153318808
Molecular FormulaC45H28N4Si
Molecular Weight652.83 g/mol
Exact Mass652.21
IUPAC Name2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)c1
InChIInChI=1S/C45H28N4Si/c1-48-35-25-26-42-40(29-35)39-21-11-12-22-41(39)49(42)43-23-13-14-33(30-46)45(43)32-24-27-44(34(28-32)31-47)50(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-29H
InChIKeyKNSHCVBQWXZBGZ-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

2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile
CID 153318850
3-carbazol-9-yl-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318562
[2-isocyano-5-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318722
3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile
CID 153318522
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947
3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
CID 153318252
9-[3-cyano-2-[2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604119
2-[3-[3-(4-cyanophenyl)carbazol-9-yl]-2-pyridinyl]-3-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153455468
9-[2-cyano-3-(2-triphenylsilylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 153318340
2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604365

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile (CID 153318808) is 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)c1.
What is the InChIKey of 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile?
The InChIKey is KNSHCVBQWXZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4Si/c1-48-35-25-26-42-40(29-35)39-21-11-12-22-41(39)49(42)43-23-13-14-33(30-46)45(43)32-24-27-44(34(28-32)31-47)50(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-29H.
What are the key properties of 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile?
2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile 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 2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 153318808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).