9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile

C31H20N4O2 — CID 134239887

IUPAC9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile
SMILESCc1cc(C)c(N2C(=O)c3cccc(-n4c5cccc(C#N)c5c5c(C#N)cccc54)c3C2=O)c(C)c1
InChIInChI=1S/C31H20N4O2/c1-17-13-18(2)29(19(3)14-17)35-30(36)22-9-6-12-25(28(22)31(35)37)34-23-10-4-7-20(15-32)26(23)27-21(16-33)8-5-11-24(27)34/h4-14H,1-3H3
InChIKeyUJONUEUORPBFJR-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.25
Rot. Bonds2

About 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile

9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile (PubChem CID 134239887) has the molecular formula C31H20N4O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile
PubChem CID134239887
Molecular FormulaC31H20N4O2
Molecular Weight480.53 g/mol
Exact Mass480.16
IUPAC Name9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile
SMILESCc1cc(C)c(N2C(=O)c3cccc(-n4c5cccc(C#N)c5c5c(C#N)cccc54)c3C2=O)c(C)c1
InChIInChI=1S/C31H20N4O2/c1-17-13-18(2)29(19(3)14-17)35-30(36)22-9-6-12-25(28(22)31(35)37)34-23-10-4-7-20(15-32)26(23)27-21(16-33)8-5-11-24(27)34/h4-14H,1-3H3
InChIKeyUJONUEUORPBFJR-UHFFFAOYSA-N
XLogP6.25
TPSA89.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
CID 166776610
9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile
CID 134243273
5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile
CID 158627626
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-4-yl]-3-methylbenzonitrile
CID 148507420
2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile
CID 134234199
4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234441
6,13-bis(2,4,6-trimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 45253896
2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
CID 134234940
4-carbazol-9-yl-2-[4-[4-(4-carbazol-9-yl-1,3-dioxoisoindol-2-yl)-2-methylphenyl]-3-methylphenyl]isoindole-1,3-dione
CID 118972459
4-[6-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]-9-phenylcarbazol-3-yl]-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione
CID 130437644
4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134234676
4-[1-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 134234405

Frequently Asked Questions

What is the IUPAC name of 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile?
The IUPAC name of 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile (CID 134239887) is 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile.
What is the SMILES notation for 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile?
The canonical SMILES for 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile is Cc1cc(C)c(N2C(=O)c3cccc(-n4c5cccc(C#N)c5c5c(C#N)cccc54)c3C2=O)c(C)c1.
What is the InChIKey of 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile?
The InChIKey is UJONUEUORPBFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O2/c1-17-13-18(2)29(19(3)14-17)35-30(36)22-9-6-12-25(28(22)31(35)37)34-23-10-4-7-20(15-32)26(23)27-21(16-33)8-5-11-24(27)34/h4-14H,1-3H3.
What are the key properties of 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile?
9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile has a molecular weight of 480.53 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile is sourced from PubChem (CID 134239887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).