3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile

C44H29N3Si — CID 153318872

IUPAC3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cc(C#N)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H29N3Si/c1-46-40-24-15-27-43(47-41-25-13-11-22-38(41)39-23-12-14-26-42(39)47)44(40)33-28-32(31-45)29-37(30-33)48(34-16-5-2-6-17-34,35-18-7-3-8-19-35)36-20-9-4-10-21-36/h2-30H
InChIKeyRCNZAGOLZWOXAT-UHFFFAOYSA-N
MW627.82 g/mol
LogP8.25
Rot. Bonds6

About 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile

3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile (PubChem CID 153318872) has the molecular formula C44H29N3Si and a molecular weight of 627.82 g/mol. Its IUPAC name is 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile.

Molecular Properties

Compound Name3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile
PubChem CID153318872
Molecular FormulaC44H29N3Si
Molecular Weight627.82 g/mol
Exact Mass627.21
IUPAC Name3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cc(C#N)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H29N3Si/c1-46-40-24-15-27-43(47-41-25-13-11-22-38(41)39-23-12-14-26-42(39)47)44(40)33-28-32(31-45)29-37(30-33)48(34-16-5-2-6-17-34,35-18-7-3-8-19-35)36-20-9-4-10-21-36/h2-30H
InChIKeyRCNZAGOLZWOXAT-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

4-carbazol-9-yl-3-isocyano-5-(4-triphenylsilylphenyl)benzonitrile
CID 153318635
[2-isocyano-5-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318722
3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile
CID 171737240
4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318409
9-[2-cyano-5-isocyano-4-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318525
3-carbazol-9-yl-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318562
9-[4-cyano-2-isocyano-5-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318236
3-carbazol-9-yl-2-(5-cyano-2-triphenylsilylphenyl)benzonitrile;4-carbazol-9-yl-3-(3-cyano-5-triphenylsilylphenyl)benzonitrile;3-(3-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile;[3-(3-carbazol-9-ylphenyl)-2,4-diisocyanophenyl]-triphenylsilane
CID 159968106
2-(3-isocyanocarbazol-9-yl)-5-(3-triphenylsilylphenyl)benzonitrile
CID 153318850
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
2-(3-cyano-4-triphenylsilylphenyl)-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 153318808
4-carbazol-9-yl-2-(3-cyano-5-triphenylsilylphenyl)benzonitrile
CID 153318749

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile?
The IUPAC name of 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile (CID 153318872) is 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile.
What is the SMILES notation for 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile?
The canonical SMILES for 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile is [C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cc(C#N)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile?
The InChIKey is RCNZAGOLZWOXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3Si/c1-46-40-24-15-27-43(47-41-25-13-11-22-38(41)39-23-12-14-26-42(39)47)44(40)33-28-32(31-45)29-37(30-33)48(34-16-5-2-6-17-34,35-18-7-3-8-19-35)36-20-9-4-10-21-36/h2-30H.
What are the key properties of 3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile?
3-(2-carbazol-9-yl-6-isocyanophenyl)-5-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-6-isocyanophenyl)-5-triphenylsilylbenzonitrile is sourced from PubChem (CID 153318872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).