3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile

C44H29N3Si — CID 153318252

IUPAC3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(C#N)ccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H29N3Si/c1-46-33-26-27-43(47-41-23-13-11-21-37(41)38-22-12-14-24-42(38)47)39(30-33)40-29-32(31-45)25-28-44(40)48(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-30H
InChIKeyGWFBUAKBEYNHPB-UHFFFAOYSA-N
MW627.82 g/mol
LogP8.25
Rot. Bonds6

About 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile

3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile (PubChem CID 153318252) has the molecular formula C44H29N3Si and a molecular weight of 627.82 g/mol. Its IUPAC name is 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile.

Molecular Properties

Compound Name3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
PubChem CID153318252
Molecular FormulaC44H29N3Si
Molecular Weight627.82 g/mol
Exact Mass627.21
IUPAC Name3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(C#N)ccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H29N3Si/c1-46-33-26-27-43(47-41-23-13-11-21-37(41)38-22-12-14-24-42(38)47)39(30-33)40-29-32(31-45)25-28-44(40)48(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-30H
InChIKeyGWFBUAKBEYNHPB-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-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318330
3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile
CID 153318522
9-[2-(2-cyano-4-triphenylsilylphenyl)-5-isocyanophenyl]carbazole-3-carbonitrile
CID 153318709
9-[2-cyano-3-(2-triphenylsilylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 153318340
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
2-(2-carbazol-9-yl-5-cyanophenyl)-6-triphenylsilylbenzonitrile
CID 152785157
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile
CID 164744076
9-[2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile
CID 153455486
4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871886
[2-(2-carbazol-9-yl-5-isocyanophenyl)-3-isocyanophenyl]-triphenylsilane
CID 153318372

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile?
The IUPAC name of 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile (CID 153318252) is 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile.
What is the SMILES notation for 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile?
The canonical SMILES for 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(C#N)ccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile?
The InChIKey is GWFBUAKBEYNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3Si/c1-46-33-26-27-43(47-41-23-13-11-21-37(41)38-22-12-14-24-42(38)47)39(30-33)40-29-32(31-45)25-28-44(40)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 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile?
3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile 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 3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile is sourced from PubChem (CID 153318252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).