9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile

C45H28N4Si — CID 153318851

IUPAC9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1[N+]#[C-]
InChIInChI=1S/C45H28N4Si/c1-47-41-29-39(33-23-25-34(26-24-33)49-43-21-13-12-20-38(43)40-28-32(31-46)22-27-44(40)49)45(30-42(41)48-2)50(35-14-6-3-7-15-35,36-16-8-4-9-17-36)37-18-10-5-11-19-37/h3-30H
InChIKeyKMWUENRQBDBLCV-UHFFFAOYSA-N
MW652.83 g/mol
LogP8.80
Rot. Bonds6

About 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile

9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 153318851) has the molecular formula C45H28N4Si and a molecular weight of 652.83 g/mol. Its IUPAC name is 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
PubChem CID153318851
Molecular FormulaC45H28N4Si
Molecular Weight652.83 g/mol
Exact Mass652.21
IUPAC Name9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1[N+]#[C-]
InChIInChI=1S/C45H28N4Si/c1-47-41-29-39(33-23-25-34(26-24-33)49-43-21-13-12-20-38(43)40-28-32(31-46)22-27-44(40)49)45(30-42(41)48-2)50(35-14-6-3-7-15-35,36-16-8-4-9-17-36)37-18-10-5-11-19-37/h3-30H
InChIKeyKMWUENRQBDBLCV-UHFFFAOYSA-N
XLogP8.80
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 58.80
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-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318256
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-[4-cyano-3-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 148589577
4-[[2-(4-carbazol-9-ylphenyl)phenyl]-diphenylsilyl]benzonitrile
CID 153318740
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 153318654
4-carbazol-9-yl-3-isocyano-5-(4-triphenylsilylphenyl)benzonitrile
CID 153318635
9-[3-cyano-6-isocyano-2-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318523

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (CID 153318851) is 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1[N+]#[C-].
What is the InChIKey of 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is KMWUENRQBDBLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4Si/c1-47-41-29-39(33-23-25-34(26-24-33)49-43-21-13-12-20-38(43)40-28-32(31-46)22-27-44(40)49)45(30-42(41)48-2)50(35-14-6-3-7-15-35,36-16-8-4-9-17-36)37-18-10-5-11-19-37/h3-30H.
What are the key properties of 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 652.83 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153318851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).