9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

C50H32N4Si — CID 159899289

IUPAC9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c4ccccc4n(-c4ccccc4)c23)c1
InChIInChI=1S/C50H32N4Si/c1-52-36-28-30-48-45(32-36)44-31-35(34-51)27-29-47(44)53(48)38-17-13-22-41(33-38)55(39-18-7-3-8-19-39,40-20-9-4-10-21-40)49-26-14-24-43-42-23-11-12-25-46(42)54(50(43)49)37-15-5-2-6-16-37/h2-33H
InChIKeyYLKVHPDAJRSKBI-UHFFFAOYSA-N
MW716.92 g/mol
LogP9.68
Rot. Bonds6

About 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 159899289) has the molecular formula C50H32N4Si and a molecular weight of 716.92 g/mol. Its IUPAC name is 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
PubChem CID159899289
Molecular FormulaC50H32N4Si
Molecular Weight716.92 g/mol
Exact Mass716.24
IUPAC Name9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c4ccccc4n(-c4ccccc4)c23)c1
InChIInChI=1S/C50H32N4Si/c1-52-36-28-30-48-45(32-36)44-31-35(34-51)27-29-47(44)53(48)38-17-13-22-41(33-38)55(39-18-7-3-8-19-39,40-20-9-4-10-21-40)49-26-14-24-43-42-23-11-12-25-46(42)54(50(43)49)37-15-5-2-6-16-37/h2-33H
InChIKeyYLKVHPDAJRSKBI-UHFFFAOYSA-N
XLogP9.68
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 59.68
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

8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896
(3-dibenzofuran-3-ylphenyl)-diphenyl-(9-phenylcarbazol-1-yl)silane;(4-dibenzofuran-3-ylphenyl)-diphenyl-(9-phenylcarbazol-1-yl)silane;(4-dibenzothiophen-3-ylphenyl)-diphenyl-(9-phenylcarbazol-1-yl)silane;9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159899285
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-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 153318654
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318573
4-(3-cyanocarbazol-9-yl)-9-(3-triphenylsilylphenyl)carbazole-3-carbonitrile;4-(3-isocyanocarbazol-9-yl)-9-(3-isocyanophenyl)carbazole-3-carbonitrile;[3-[4-(3-isocyanophenyl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 165003181
bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane;4-(3-cyanocarbazol-9-yl)-9-(3-triphenylsilylphenyl)carbazole-3-carbonitrile;4-(3-isocyanocarbazol-9-yl)-9-(3-isocyanophenyl)carbazole-3-carbonitrile
CID 165057358
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099

Frequently Asked Questions

What is the IUPAC name of 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (CID 159899289) is 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c4ccccc4n(-c4ccccc4)c23)c1.
What is the InChIKey of 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
The InChIKey is YLKVHPDAJRSKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4Si/c1-52-36-28-30-48-45(32-36)44-31-35(34-51)27-29-47(44)53(48)38-17-13-22-41(33-38)55(39-18-7-3-8-19-39,40-20-9-4-10-21-40)49-26-14-24-43-42-23-11-12-25-46(42)54(50(43)49)37-15-5-2-6-16-37/h2-33H.
What are the key properties of 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 716.92 g/mol, XLogP of 9.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 159899289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).