4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile

C40H24N4O2 — CID 163797951

IUPAC4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile
SMILESCc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cc(C#N)ccc5N5C(=O)c6ccccc6C5=O)c4ccc32)cc1
InChIInChI=1S/C40H24N4O2/c1-24-14-17-26(18-15-24)42-31-12-6-4-10-29(31)37-34(42)20-21-35-38(37)30-11-5-7-13-32(30)43(35)36-22-25(23-41)16-19-33(36)44-39(45)27-8-2-3-9-28(27)40(44)46/h2-22H,1H3
InChIKeyNCLNDCFQJLWVJU-UHFFFAOYSA-N
MW592.66 g/mol
LogP8.86
Rot. Bonds3

About 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile

4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile (PubChem CID 163797951) has the molecular formula C40H24N4O2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile
PubChem CID163797951
Molecular FormulaC40H24N4O2
Molecular Weight592.66 g/mol
Exact Mass592.19
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile
SMILESCc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cc(C#N)ccc5N5C(=O)c6ccccc6C5=O)c4ccc32)cc1
InChIInChI=1S/C40H24N4O2/c1-24-14-17-26(18-15-24)42-31-12-6-4-10-29(31)37-34(42)20-21-35-38(37)30-11-5-7-13-32(30)43(35)36-22-25(23-41)16-19-33(36)44-39(45)27-8-2-3-9-28(27)40(44)46/h2-22H,1H3
InChIKeyNCLNDCFQJLWVJU-UHFFFAOYSA-N
XLogP8.86
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile with MolForge

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163709540
3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 163528682
9-[9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 149264127
9-[9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 147828212
9-[4-[2-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155079786
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 163806993
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
3-methyl-4-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 122418166
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
4-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-3-[2-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 164743889
4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 155299361

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile (CID 163797951) is 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile is Cc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cc(C#N)ccc5N5C(=O)c6ccccc6C5=O)c4ccc32)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile?
The InChIKey is NCLNDCFQJLWVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O2/c1-24-14-17-26(18-15-24)42-31-12-6-4-10-29(31)37-34(42)20-21-35-38(37)30-11-5-7-13-32(30)43(35)36-22-25(23-41)16-19-33(36)44-39(45)27-8-2-3-9-28(27)40(44)46/h2-22H,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile?
4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile has a molecular weight of 592.66 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile is sourced from PubChem (CID 163797951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).