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

C45H28N4Si — CID 153318256

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

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

9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 153318256) has the molecular formula C45H28N4Si and a molecular weight of 652.83 g/mol. Its IUPAC name is 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
PubChem CID153318256
Molecular FormulaC45H28N4Si
Molecular Weight652.83 g/mol
Exact Mass652.21
IUPAC Name9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+]#[C-]
InChIInChI=1S/C45H28N4Si/c1-47-41-29-34(33-23-25-35(26-24-33)49-42-21-13-12-20-39(42)40-28-32(31-46)22-27-43(40)49)30-44(45(41)48-2)50(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38/h3-30H
InChIKeyGRJFOPXKDKKTGJ-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-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318851
9-[4-(2-cyano-4-isocyano-3-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318284
6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 153318654
3-(3-isocyano-5-phenylphenyl)-9-phenyl-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(3-triphenylsilylphenyl)carbazole-3-carbonitrile
CID 158088648
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
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
9-[4-cyano-3-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 148589577
9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159899289
6-[diphenyl-(4-phenylphenyl)silyl]-9-phenylcarbazole-3-carbonitrile
CID 157198275
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (CID 153318256) is 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+]#[C-].
What is the InChIKey of 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is GRJFOPXKDKKTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4Si/c1-47-41-29-34(33-23-25-35(26-24-33)49-42-21-13-12-20-39(42)40-28-32(31-46)22-27-43(40)49)30-44(45(41)48-2)50(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38/h3-30H.
What are the key properties of 9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
9-[4-(3,4-diisocyano-5-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-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153318256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).