6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H28N4Si — CID 153318654

IUPAC6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)cc3)cc2)c1
InChIInChI=1S/C45H28N4Si/c1-47-35-10-9-15-41(29-35)50(38-11-5-3-6-12-38,39-13-7-4-8-14-39)40-24-19-34(20-25-40)33-17-22-37(23-18-33)49-44-26-16-32(31-46)28-42(44)43-30-36(48-2)21-27-45(43)49/h3-30H
InChIKeyDENRWPBWWFHHHE-UHFFFAOYSA-N
MW652.83 g/mol
LogP8.80
Rot. Bonds6

About 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile

6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 153318654) has the molecular formula C45H28N4Si and a molecular weight of 652.83 g/mol. Its IUPAC name is 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID153318654
Molecular FormulaC45H28N4Si
Molecular Weight652.83 g/mol
Exact Mass652.21
IUPAC Name6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)cc3)cc2)c1
InChIInChI=1S/C45H28N4Si/c1-47-35-10-9-15-41(29-35)50(38-11-5-3-6-12-38,39-13-7-4-8-14-39)40-24-19-34(20-25-40)33-17-22-37(23-18-33)49-44-26-16-32(31-46)28-42(44)43-30-36(48-2)21-27-45(43)49/h3-30H
InChIKeyDENRWPBWWFHHHE-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

6-[diphenyl-(4-phenylphenyl)silyl]-9-phenylcarbazole-3-carbonitrile
CID 157198275
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
4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile
CID 59469965
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159899289
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
6-isocyano-9-[3-isocyano-5-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318573
4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 88953993
[3-isocyano-5-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318570
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
9-[4-(3,4-diisocyano-5-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318256

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 153318654) is 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)cc3)cc2)c1.
What is the InChIKey of 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is DENRWPBWWFHHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4Si/c1-47-35-10-9-15-41(29-35)50(38-11-5-3-6-12-38,39-13-7-4-8-14-39)40-24-19-34(20-25-40)33-17-22-37(23-18-33)49-44-26-16-32(31-46)28-42(44)43-30-36(48-2)21-27-45(43)49/h3-30H.
What are the key properties of 6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile?
6-isocyano-9-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]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-[4-[4-[(3-isocyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).