2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile

C44H29N3Si — CID 153318620

IUPAC2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H29N3Si/c1-46-41-30-29-37(40(31-45)44(41)47-42-23-13-11-21-38(42)39-22-12-14-24-43(39)47)32-25-27-36(28-26-32)48(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-30H
InChIKeyTUPLOLLDNUWDFN-UHFFFAOYSA-N
MW627.82 g/mol
LogP8.25
Rot. Bonds6

About 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile

2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile (PubChem CID 153318620) has the molecular formula C44H29N3Si and a molecular weight of 627.82 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile
PubChem CID153318620
Molecular FormulaC44H29N3Si
Molecular Weight627.82 g/mol
Exact Mass627.21
IUPAC Name2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H29N3Si/c1-46-41-30-29-37(40(31-45)44(41)47-42-23-13-11-21-38(42)39-22-12-14-24-43(39)47)32-25-27-36(28-26-32)48(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-30H
InChIKeyTUPLOLLDNUWDFN-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

4-carbazol-9-yl-3-isocyano-5-(4-triphenylsilylphenyl)benzonitrile
CID 153318635
4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318409
9-[4-(2-cyano-4-isocyano-3-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318284
9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318525
9-[4-cyano-2-isocyano-5-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318236
9-[3-cyano-6-isocyano-2-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318523
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
[2-(2-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-triphenylsilane
CID 153318535
9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318851
2,6-di(carbazol-9-yl)-4-[2-(3-triphenylsilylcarbazol-9-yl)phenyl]benzonitrile
CID 171722977
3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile
CID 153318872
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile (CID 153318620) is 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile?
The InChIKey is TUPLOLLDNUWDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3Si/c1-46-41-30-29-37(40(31-45)44(41)47-42-23-13-11-21-38(42)39-22-12-14-24-43(39)47)32-25-27-36(28-26-32)48(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-30H.
What are the key properties of 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile?
2-carbazol-9-yl-3-isocyano-6-(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 2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile is sourced from PubChem (CID 153318620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).