9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile

C45H28N4Si — CID 153318330

IUPAC9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H28N4Si/c1-48-33-28-39(41(31-47)44(29-33)49-42-23-13-11-21-37(42)40-27-32(30-46)25-26-43(40)49)38-22-12-14-24-45(38)50(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-29H
InChIKeyNMPPGIMMSIMHRV-UHFFFAOYSA-N
MW652.83 g/mol
LogP8.12
Rot. Bonds6

About 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile

9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 153318330) has the molecular formula C45H28N4Si and a molecular weight of 652.83 g/mol. Its IUPAC name is 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
PubChem CID153318330
Molecular FormulaC45H28N4Si
Molecular Weight652.83 g/mol
Exact Mass652.21
IUPAC Name9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H28N4Si/c1-48-33-28-39(41(31-47)44(29-33)49-42-23-13-11-21-37(42)40-27-32(30-46)25-26-43(40)49)38-22-12-14-24-45(38)50(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-29H
InChIKeyNMPPGIMMSIMHRV-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

9-[2-cyano-3-(2-triphenylsilylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 153318340
3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
CID 153318252
[2-(2-carbazol-9-yl-3,5-diisocyanophenyl)phenyl]-triphenylsilane;[2-(2-carbazol-9-yl-4,5-diisocyanophenyl)phenyl]-triphenylsilane;3-carbazol-9-yl-4-isocyano-2-(2-triphenylsilylphenyl)benzonitrile;9-[2,4-diisocyano-6-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 158538610
9-[2-(2-cyano-4-triphenylsilylphenyl)-5-isocyanophenyl]carbazole-3-carbonitrile
CID 153318709
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318573
2-(2-carbazol-9-yl-5-cyanophenyl)-6-triphenylsilylbenzonitrile
CID 152785157
9-[3-cyano-6-isocyano-2-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318523
9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318525
2-(2-carbazol-9-yl-4-cyanophenyl)-6-triphenylsilylbenzonitrile
CID 153318739
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
3-(2-carbazol-9-yl-5-isocyanophenyl)-2-triphenylsilylbenzonitrile
CID 153318522

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (CID 153318330) is 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is NMPPGIMMSIMHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4Si/c1-48-33-28-39(41(31-47)44(29-33)49-42-23-13-11-21-37(42)40-27-32(30-46)25-26-43(40)49)38-22-12-14-24-45(38)50(34-15-5-2-6-16-34,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h2-29H.
What are the key properties of 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile 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 9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153318330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).