4,5-di(carbazol-9-yl)-2-nitrobenzonitrile

C31H18N4O2 — CID 134217290

IUPAC4,5-di(carbazol-9-yl)-2-nitrobenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C31H18N4O2/c32-19-20-17-30(33-25-13-5-1-9-21(25)22-10-2-6-14-26(22)33)31(18-29(20)35(36)37)34-27-15-7-3-11-23(27)24-12-4-8-16-28(24)34/h1-18H
InChIKeyHSFCXPNGYBJXTA-UHFFFAOYSA-N
MW478.51 g/mol
LogP7.66
Rot. Bonds3

About 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile

4,5-di(carbazol-9-yl)-2-nitrobenzonitrile (PubChem CID 134217290) has the molecular formula C31H18N4O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4,5-di(carbazol-9-yl)-2-nitrobenzonitrile
PubChem CID134217290
Molecular FormulaC31H18N4O2
Molecular Weight478.51 g/mol
Exact Mass478.14
IUPAC Name4,5-di(carbazol-9-yl)-2-nitrobenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C31H18N4O2/c32-19-20-17-30(33-25-13-5-1-9-21(25)22-10-2-6-14-26(22)33)31(18-29(20)35(36)37)34-27-15-7-3-11-23(27)24-12-4-8-16-28(24)34/h1-18H
InChIKeyHSFCXPNGYBJXTA-UHFFFAOYSA-N
XLogP7.66
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
(4-carbazol-9-yl-3-nitrophenyl)boronic acid
CID 140776277
3,5-di(carbazol-9-yl)pyridine-2,6-dicarbonitrile
CID 71027447
2-carbazol-9-yl-4,5-dimethylbenzonitrile;ethane
CID 144984345
9-(5-carbazol-9-yl-2,4-dinitrophenyl)-4-[9-(5-carbazol-9-yl-2,4-dinitrophenyl)carbazol-4-yl]carbazole
CID 140923114
2,5-bis[3-(trideuteriomethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 177070633
2-[3,4-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129303675
2-carbazol-9-ylaniline;deuterium monohydride;methane;9-(2-nitrophenyl)carbazole
CID 158863407
2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile
CID 169287478
4-carbazol-9-yl-6-[4-[9-(5-carbazol-9-yl-2,4-dicyanophenyl)carbazol-4-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 132915570
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 152939777

Frequently Asked Questions

What is the IUPAC name of 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile?
The IUPAC name of 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile (CID 134217290) is 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile?
The canonical SMILES for 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile is N#Cc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile?
The InChIKey is HSFCXPNGYBJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4O2/c32-19-20-17-30(33-25-13-5-1-9-21(25)22-10-2-6-14-26(22)33)31(18-29(20)35(36)37)34-27-15-7-3-11-23(27)24-12-4-8-16-28(24)34/h1-18H.
What are the key properties of 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile?
4,5-di(carbazol-9-yl)-2-nitrobenzonitrile has a molecular weight of 478.51 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(carbazol-9-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 134217290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).