3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile

C32H18N4 — CID 170652154

IUPAC3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile
SMILES[2H]c1c(C#N)c([N+]#[C-])c([2H])c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C32H18N4/c1-34-26-19-32(36-29-16-8-4-12-24(29)25-13-5-9-17-30(25)36)31(18-21(26)20-33)35-27-14-6-2-10-22(27)23-11-3-7-15-28(23)35/h2-19H/i18D,19D
InChIKeyVBUVVMHFWZHKKY-JFMTYWEJSA-N
MW460.54 g/mol
LogP8.30
Rot. Bonds2

About 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile

3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile (PubChem CID 170652154) has the molecular formula C32H18N4 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile.

Molecular Properties

Compound Name3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile
PubChem CID170652154
Molecular FormulaC32H18N4
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile
SMILES[2H]c1c(C#N)c([N+]#[C-])c([2H])c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C32H18N4/c1-34-26-19-32(36-29-16-8-4-12-24(29)25-13-5-9-17-30(25)36)31(18-21(26)20-33)35-27-14-6-2-10-22(27)23-11-3-7-15-28(23)35/h2-19H/i18D,19D
InChIKeyVBUVVMHFWZHKKY-JFMTYWEJSA-N
XLogP8.30
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile
CID 140793792
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
CID 169076205
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
4-isocyano-2,5-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 153461867
4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318409
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile
CID 155604997

Frequently Asked Questions

What is the IUPAC name of 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile?
The IUPAC name of 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile (CID 170652154) is 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile.
What is the SMILES notation for 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile?
The canonical SMILES for 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile is [2H]c1c(C#N)c([N+]#[C-])c([2H])c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile?
The InChIKey is VBUVVMHFWZHKKY-JFMTYWEJSA-N. The full InChI is InChI=1S/C32H18N4/c1-34-26-19-32(36-29-16-8-4-12-24(29)25-13-5-9-17-30(25)36)31(18-21(26)20-33)35-27-14-6-2-10-22(27)23-11-3-7-15-28(23)35/h2-19H/i18D,19D.
What are the key properties of 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile?
3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile has a molecular weight of 460.54 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile is sourced from PubChem (CID 170652154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).