5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile

C46H28N4O2 — CID 163647758

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
SMILESCc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(N5C(=O)c6ccccc6C5=O)cc4C#N)ccc32)cc1
InChIInChI=1S/C46H28N4O2/c1-28-14-18-32(19-15-28)48-41-12-6-4-8-34(41)38-25-29(16-21-43(38)48)30-17-22-44-39(26-30)35-9-5-7-13-42(35)50(44)40-23-20-33(24-31(40)27-47)49-45(51)36-10-2-3-11-37(36)46(49)52/h2-26H,1H3
InChIKeyIJRRUOYIZBQZKJ-UHFFFAOYSA-N
MW668.76 g/mol
LogP10.53
Rot. Bonds4

About 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile

5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile (PubChem CID 163647758) has the molecular formula C46H28N4O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
PubChem CID163647758
Molecular FormulaC46H28N4O2
Molecular Weight668.76 g/mol
Exact Mass668.22
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
SMILESCc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(N5C(=O)c6ccccc6C5=O)cc4C#N)ccc32)cc1
InChIInChI=1S/C46H28N4O2/c1-28-14-18-32(19-15-28)48-41-12-6-4-8-34(41)38-25-29(16-21-43(38)48)30-17-22-44-39(26-30)35-9-5-7-13-42(35)50(44)40-23-20-33(24-31(40)27-47)49-45(51)36-10-2-3-11-37(36)46(49)52/h2-26H,1H3
InChIKeyIJRRUOYIZBQZKJ-UHFFFAOYSA-N
XLogP10.53
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5327858
CID 5327858
CID 3240889
CID 3240889
CID 371270
CID 371270
CID 11395174
CID 11395174
CID 261071
CID 261071
CID 392068
CID 392068
CID 399652
CID 399652
CID 102197207
CID 102197207
CID 121420371
CID 121420371
CID 129300160
CID 129300160
CID 134224320
CID 134224320
CID 141449620
CID 141449620

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile (CID 163647758) is 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile is Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(N5C(=O)c6ccccc6C5=O)cc4C#N)ccc32)cc1.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
The InChIKey is IJRRUOYIZBQZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O2/c1-28-14-18-32(19-15-28)48-41-12-6-4-8-34(41)38-25-29(16-21-43(38)48)30-17-22-44-39(26-30)35-9-5-7-13-42(35)50(44)40-23-20-33(24-31(40)27-47)49-45(51)36-10-2-3-11-37(36)46(49)52/h2-26H,1H3.
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile has a molecular weight of 668.76 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2-[3-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 163647758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).