2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile

C44H29N3Si — CID 153318850

IUPAC2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1C#N
InChIInChI=1S/C44H29N3Si/c1-46-35-25-27-44-41(30-35)40-22-11-12-23-43(40)47(44)42-26-24-33(28-34(42)31-45)32-14-13-21-39(29-32)48(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-30H
InChIKeySUBXYHBIOAGGIY-UHFFFAOYSA-N
MW627.82 g/mol
LogP8.25
Rot. Bonds6

About 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile

2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile (PubChem CID 153318850) has the molecular formula C44H29N3Si and a molecular weight of 627.82 g/mol. Its IUPAC name is 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile
PubChem CID153318850
Molecular FormulaC44H29N3Si
Molecular Weight627.82 g/mol
Exact Mass627.21
IUPAC Name2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1C#N
InChIInChI=1S/C44H29N3Si/c1-46-35-25-27-44-41(30-35)40-22-11-12-23-43(40)47(44)42-26-24-33(28-34(42)31-45)32-14-13-21-39(29-32)48(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-30H
InChIKeySUBXYHBIOAGGIY-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

2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 153318808
[3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 168836332
3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile
CID 153318522
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772
3-isocyano-9-phenyl-6-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazole;triphenyl-[3-phenyl-5-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]silane
CID 159476950
9-[2-(2-cyano-4-triphenylsilylphenyl)-5-isocyanophenyl]carbazole-3-carbonitrile
CID 153318709
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
CID 153318252
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071
3-(3-isocyano-5-phenylphenyl)-9-phenyl-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(3-triphenylsilylphenyl)carbazole-3-carbonitrile
CID 158088648
6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 153318654

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile?
The IUPAC name of 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile (CID 153318850) is 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile.
What is the SMILES notation for 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile?
The canonical SMILES for 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1C#N.
What is the InChIKey of 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile?
The InChIKey is SUBXYHBIOAGGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3Si/c1-46-35-25-27-44-41(30-35)40-22-11-12-23-43(40)47(44)42-26-24-33(28-34(42)31-45)32-14-13-21-39(29-32)48(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-30H.
What are the key properties of 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile?
2-(3-isocyanocarbazol-9-yl)-5-(3-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 2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile is sourced from PubChem (CID 153318850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).