2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile

C42H24N4 — CID 145009640

IUPAC2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1ccc2c(ccc3cc(-n4c5ccccc5c5c6ccccc6n(-c6ccccc6)c54)ccc32)c1
InChIInChI=1S/C42H24N4/c43-25-30-9-8-10-31(26-44)40(30)29-19-21-34-27(23-29)17-18-28-24-33(20-22-35(28)34)46-39-16-7-5-14-37(39)41-36-13-4-6-15-38(36)45(42(41)46)32-11-2-1-3-12-32/h1-24H
InChIKeyPEMNDWQGDCULPM-UHFFFAOYSA-N
MW584.68 g/mol
LogP10.44
Rot. Bonds3

About 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile

2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 145009640) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile
PubChem CID145009640
Molecular FormulaC42H24N4
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1ccc2c(ccc3cc(-n4c5ccccc5c5c6ccccc6n(-c6ccccc6)c54)ccc32)c1
InChIInChI=1S/C42H24N4/c43-25-30-9-8-10-31(26-44)40(30)29-19-21-34-27(23-29)17-18-28-24-33(20-22-35(28)34)46-39-16-7-5-14-37(39)41-36-13-4-6-15-38(36)45(42(41)46)32-11-2-1-3-12-32/h1-24H
InChIKeyPEMNDWQGDCULPM-UHFFFAOYSA-N
XLogP10.44
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile 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

2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
6-carbazol-9-yl-9-phenylcarbazole-4-carbonitrile
CID 134597730
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
9-[4-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958854
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
2-(3,9-diphenylcarbazol-4-yl)benzene-1,3-dicarbonitrile
CID 155357747
12-phenyl-5-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-8-carbonitrile
CID 134597839
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122435836
2-[4-(9-carbazol-9-yl-5-phenylindolo[3,2-c]carbazol-12-yl)-2-phenylphenyl]benzene-1,3-dicarbonitrile
CID 147481564
5,12-diphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)indolo[3,2-c]carbazole-11-carbonitrile
CID 134598060
2-[9-(3-carbazol-9-ylphenyl)-8-(2,6-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155357604

Frequently Asked Questions

What is the IUPAC name of 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile (CID 145009640) is 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1ccc2c(ccc3cc(-n4c5ccccc5c5c6ccccc6n(-c6ccccc6)c54)ccc32)c1.
What is the InChIKey of 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is PEMNDWQGDCULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c43-25-30-9-8-10-31(26-44)40(30)29-19-21-34-27(23-29)17-18-28-24-33(20-22-35(28)34)46-39-16-7-5-14-37(39)41-36-13-4-6-15-38(36)45(42(41)46)32-11-2-1-3-12-32/h1-24H.
What are the key properties of 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile?
2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 584.68 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(6-phenylindolo[2,3-b]indol-5-yl)phenanthren-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 145009640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).