3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile

C39H22N4O2 — CID 163935756

IUPAC3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
SMILESN#Cc1cc(N2C(=O)c3ccccc3C2=O)cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)c1
InChIInChI=1S/C39H22N4O2/c40-23-24-18-26(20-27(19-24)43-38(44)30-14-4-5-15-31(30)39(43)45)42-35-17-9-7-13-29(35)33-21-36-32(22-37(33)42)28-12-6-8-16-34(28)41(36)25-10-2-1-3-11-25/h1-22H
InChIKeyRMQYZUKQCOEEKG-UHFFFAOYSA-N
MW578.63 g/mol
LogP8.55
Rot. Bonds3

About 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile

3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile (PubChem CID 163935756) has the molecular formula C39H22N4O2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
PubChem CID163935756
Molecular FormulaC39H22N4O2
Molecular Weight578.63 g/mol
Exact Mass578.17
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
SMILESN#Cc1cc(N2C(=O)c3ccccc3C2=O)cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)c1
InChIInChI=1S/C39H22N4O2/c40-23-24-18-26(20-27(19-24)43-38(44)30-14-4-5-15-31(30)39(43)45)42-35-17-9-7-13-29(35)33-21-36-32(22-37(33)42)28-12-6-8-16-34(28)41(36)25-10-2-1-3-11-25/h1-22H
InChIKeyRMQYZUKQCOEEKG-UHFFFAOYSA-N
XLogP8.55
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 58.55
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

3-(1,3-dioxoisoindol-2-yl)-4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163709540
5-[5-(6,9-diphenylcarbazol-2-yl)-3-phenylcarbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418251
3-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzonitrile
CID 168517158
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 163509824
4-[2-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 138708456
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418356
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017
9-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole-2-carbonitrile
CID 167403949
8-[9-(3-cyanophenyl)carbazol-3-yl]-9-phenylcarbazole-3-carbonitrile
CID 139351890

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile (CID 163935756) is 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile is N#Cc1cc(N2C(=O)c3ccccc3C2=O)cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
The InChIKey is RMQYZUKQCOEEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4O2/c40-23-24-18-26(20-27(19-24)43-38(44)30-14-4-5-15-31(30)39(43)45)42-35-17-9-7-13-29(35)33-21-36-32(22-37(33)42)28-12-6-8-16-34(28)41(36)25-10-2-1-3-11-25/h1-22H.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile has a molecular weight of 578.63 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile is sourced from PubChem (CID 163935756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).