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

C44H29N3Si — CID 153318522

IUPAC3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H29N3Si/c1-46-33-28-29-43(47-41-26-13-11-23-37(41)38-24-12-14-27-42(38)47)40(30-33)39-25-15-16-32(31-45)44(39)48(34-17-5-2-6-18-34,35-19-7-3-8-20-35)36-21-9-4-10-22-36/h2-30H
InChIKeyRXKQYDHPUALDRQ-UHFFFAOYSA-N
MW627.82 g/mol
LogP8.25
Rot. Bonds6

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

3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile (PubChem CID 153318522) 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)-2-triphenylsilylbenzonitrile.

Molecular Properties

Compound Name3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile
PubChem CID153318522
Molecular FormulaC44H29N3Si
Molecular Weight627.82 g/mol
Exact Mass627.21
IUPAC Name3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H29N3Si/c1-46-33-28-29-43(47-41-26-13-11-23-37(41)38-24-12-14-27-42(38)47)40(30-33)39-25-15-16-32(31-45)44(39)48(34-17-5-2-6-18-34,35-19-7-3-8-20-35)36-21-9-4-10-22-36/h2-30H
InChIKeyRXKQYDHPUALDRQ-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

3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
CID 153318252
2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile
CID 153318850
3-(3-cyanocarbazol-9-yl)-4-(3-triphenylsilylphenyl)benzene-1,2-dicarbonitrile;9-[2-cyano-6-(2-cyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile;9-[2-(3-cyano-2-triphenylsilylphenyl)-6-isocyanophenyl]carbazole-3-carbonitrile;3-[5-isocyano-2-(3-isocyanocarbazol-9-yl)phenyl]-2-triphenylsilylbenzonitrile
CID 160610331
2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 153318808
[2-(2-carbazol-9-yl-5-isocyanophenyl)-3-isocyanophenyl]-triphenylsilane
CID 153318372
9-[4-cyano-3-(3-cyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318369
9-[2-(2-cyano-4-triphenylsilylphenyl)-5-isocyanophenyl]carbazole-3-carbonitrile
CID 153318709
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772
9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318330
9-[2-(2-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[4-cyano-2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158250741
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile?
The IUPAC name of 3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile (CID 153318522) is 3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile.
What is the SMILES notation for 3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile?
The canonical SMILES for 3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile?
The InChIKey is RXKQYDHPUALDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3Si/c1-46-33-28-29-43(47-41-26-13-11-23-37(41)38-24-12-14-27-42(38)47)40(30-33)39-25-15-16-32(31-45)44(39)48(34-17-5-2-6-18-34,35-19-7-3-8-20-35)36-21-9-4-10-22-36/h2-30H.
What are the key properties of 3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile?
3-(2-carbazol-9-yl-5-isocyanophenyl)-2-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)-2-triphenylsilylbenzonitrile is sourced from PubChem (CID 153318522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).