5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile

C40H25N3O2 — CID 158627626

IUPAC5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile
SMILESCc1ccc(-c2cccc3c2c2ccccc2n3-c2cccc3c2C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc1C#N
InChIInChI=1S/C40H25N3O2/c1-25-21-22-27(23-28(25)24-41)30-15-9-19-35-37(30)31-14-6-8-18-34(31)42(35)36-20-10-16-32-38(36)40(45)43(39(32)44)33-17-7-5-13-29(33)26-11-3-2-4-12-26/h2-23H,1H3
InChIKeyHYUBTVUQSHDXEV-UHFFFAOYSA-N
MW579.66 g/mol
LogP9.10
Rot. Bonds4

About 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile

5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile (PubChem CID 158627626) has the molecular formula C40H25N3O2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile
PubChem CID158627626
Molecular FormulaC40H25N3O2
Molecular Weight579.66 g/mol
Exact Mass579.19
IUPAC Name5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile
SMILESCc1ccc(-c2cccc3c2c2ccccc2n3-c2cccc3c2C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc1C#N
InChIInChI=1S/C40H25N3O2/c1-25-21-22-27(23-28(25)24-41)30-15-9-19-35-37(30)31-14-6-8-18-34(31)42(35)36-20-10-16-32-38(36)40(45)43(39(32)44)33-17-7-5-13-29(33)26-11-3-2-4-12-26/h2-23H,1H3
InChIKeyHYUBTVUQSHDXEV-UHFFFAOYSA-N
XLogP9.10
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134234299
5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134240962
4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234441
4-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
CID 134234366
4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234566
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-4-yl]-3-methylbenzonitrile
CID 148507420
9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazole-4,5-dicarbonitrile
CID 134243273
4-[6-(4-cyanophenyl)-9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-3-yl]benzonitrile
CID 134234272
2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile
CID 134234199
4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134234676
2-(2,4-diphenylphenyl)-4-(3-methylcarbazol-9-yl)isoindole-1,3-dione
CID 159839798
4-[2-(4-methylphenyl)-7-phenylcarbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234149

Frequently Asked Questions

What is the IUPAC name of 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile (CID 158627626) is 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile is Cc1ccc(-c2cccc3c2c2ccccc2n3-c2cccc3c2C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc1C#N.
What is the InChIKey of 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile?
The InChIKey is HYUBTVUQSHDXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O2/c1-25-21-22-27(23-28(25)24-41)30-15-9-19-35-37(30)31-14-6-8-18-34(31)42(35)36-20-10-16-32-38(36)40(45)43(39(32)44)33-17-7-5-13-29(33)26-11-3-2-4-12-26/h2-23H,1H3.
What are the key properties of 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile?
5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile has a molecular weight of 579.66 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 158627626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).