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

C45H28N4Si — CID 153318573

IUPAC6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc(-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C45H28N4Si/c1-47-34-23-25-44-42(30-34)41-26-32(31-46)22-24-43(41)49(44)36-28-33(27-35(29-36)48-2)40-20-12-13-21-45(40)50(37-14-6-3-7-15-37,38-16-8-4-9-17-38)39-18-10-5-11-19-39/h3-30H
InChIKeySFRHXKNBIAZPSN-UHFFFAOYSA-N
MW652.83 g/mol
LogP8.80
Rot. Bonds6

About 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile

6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 153318573) has the molecular formula C45H28N4Si and a molecular weight of 652.83 g/mol. Its IUPAC name is 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
PubChem CID153318573
Molecular FormulaC45H28N4Si
Molecular Weight652.83 g/mol
Exact Mass652.21
IUPAC Name6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc(-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C45H28N4Si/c1-47-34-23-25-44-42(30-34)41-26-32(31-46)22-24-43(41)49(44)36-28-33(27-35(29-36)48-2)40-20-12-13-21-45(40)50(37-14-6-3-7-15-37,38-16-8-4-9-17-38)39-18-10-5-11-19-39/h3-30H
InChIKeySFRHXKNBIAZPSN-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-[2-cyano-3-(2-triphenylsilylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 153318340
9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159899289
6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 153318654
9-[3-cyano-4-(3-triphenylsilylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile;6-isocyano-9-[3-isocyano-5-(4-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile;6-isocyano-9-[4-(2-isocyano-6-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 161112809
9-[2-cyano-5-isocyano-3-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318330
3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
CID 153318252
3-carbazol-9-yl-6-isocyano-9-[2-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;9-[9-[2-(3-carbazol-9-yl-5-isocyanophenyl)-6-cyanophenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 160865393
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318851
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
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
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile (CID 153318573) is 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc(-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1.
What is the InChIKey of 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is SFRHXKNBIAZPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4Si/c1-47-34-23-25-44-42(30-34)41-26-32(31-46)22-24-43(41)49(44)36-28-33(27-35(29-36)48-2)40-20-12-13-21-45(40)50(37-14-6-3-7-15-37,38-16-8-4-9-17-38)39-18-10-5-11-19-39/h3-30H.
What are the key properties of 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile?
6-isocyano-9-[3-isocyano-5-(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 6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153318573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).