2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile

C43H28N4O2 — CID 166776610

IUPAC2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
SMILESCc1cc(C)c(N2C(=O)c3cccc(-n4c5c(-c6ccccc6C#N)cccc5c5cccc(-c6ccccc6C#N)c54)c3C2=O)c(C)c1
InChIInChI=1S/C43H28N4O2/c1-25-21-26(2)39(27(3)22-25)47-42(48)36-19-10-20-37(38(36)43(47)49)46-40-32(30-13-6-4-11-28(30)23-44)15-8-17-34(40)35-18-9-16-33(41(35)46)31-14-7-5-12-29(31)24-45/h4-22H,1-3H3
InChIKeyFFNOKSLHEKTRKR-UHFFFAOYSA-N
MW632.72 g/mol
LogP9.59
Rot. Bonds4

About 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile

2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile (PubChem CID 166776610) has the molecular formula C43H28N4O2 and a molecular weight of 632.72 g/mol. Its IUPAC name is 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
PubChem CID166776610
Molecular FormulaC43H28N4O2
Molecular Weight632.72 g/mol
Exact Mass632.22
IUPAC Name2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
SMILESCc1cc(C)c(N2C(=O)c3cccc(-n4c5c(-c6ccccc6C#N)cccc5c5cccc(-c6ccccc6C#N)c54)c3C2=O)c(C)c1
InChIInChI=1S/C43H28N4O2/c1-25-21-26(2)39(27(3)22-25)47-42(48)36-19-10-20-37(38(36)43(47)49)46-40-32(30-13-6-4-11-28(30)23-44)15-8-17-34(40)35-18-9-16-33(41(35)46)31-14-7-5-12-29(31)24-45/h4-22H,1-3H3
InChIKeyFFNOKSLHEKTRKR-UHFFFAOYSA-N
XLogP9.59
TPSA89.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 59.59
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-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
CID 134234940
9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile
CID 134239887
4-[1-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 134234405
3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
CID 134234537
4-[1,8-bis(2-methylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
CID 134234291
4-[1,8-bis(2-methylphenyl)carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione
CID 134234238
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile
CID 162173644
4-[1-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 134234482
4-[8-(4-cyanophenyl)-9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile;ethane
CID 142280762
2-(2,6-diphenylphenyl)-4-(1-methylcarbazol-9-yl)isoindole-1,3-dione
CID 134234109
4-[1-(2,4-dimethylphenyl)carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione
CID 134234077
2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile
CID 134234199

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?
The IUPAC name of 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile (CID 166776610) is 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?
The canonical SMILES for 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile is Cc1cc(C)c(N2C(=O)c3cccc(-n4c5c(-c6ccccc6C#N)cccc5c5cccc(-c6ccccc6C#N)c54)c3C2=O)c(C)c1.
What is the InChIKey of 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?
The InChIKey is FFNOKSLHEKTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4O2/c1-25-21-26(2)39(27(3)22-25)47-42(48)36-19-10-20-37(38(36)43(47)49)46-40-32(30-13-6-4-11-28(30)23-44)15-8-17-34(40)35-18-9-16-33(41(35)46)31-14-7-5-12-29(31)24-45/h4-22H,1-3H3.
What are the key properties of 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?
2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile has a molecular weight of 632.72 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile is sourced from PubChem (CID 166776610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).