4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile

C50H27N3S2 — CID 139339715

IUPAC4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2-c2ccc3sc4ccccc4c3c2)ccc1C#N
InChIInChI=1S/C50H27N3S2/c51-28-32-9-1-2-10-35(32)41-25-30(17-18-33(41)29-52)36-21-20-34(27-42(36)31-19-23-47-43(26-31)38-12-4-7-15-45(38)54-47)53-44-14-6-3-11-37(44)39-22-24-48-49(50(39)53)40-13-5-8-16-46(40)55-48/h1-27H
InChIKeyBPDBLDCOGIZWGS-UHFFFAOYSA-N
MW733.92 g/mol
LogP14.26
Rot. Bonds4

About 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile

4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile (PubChem CID 139339715) has the molecular formula C50H27N3S2 and a molecular weight of 733.92 g/mol. Its IUPAC name is 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile
PubChem CID139339715
Molecular FormulaC50H27N3S2
Molecular Weight733.92 g/mol
Exact Mass733.16
IUPAC Name4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2-c2ccc3sc4ccccc4c3c2)ccc1C#N
InChIInChI=1S/C50H27N3S2/c51-28-32-9-1-2-10-35(32)41-25-30(17-18-33(41)29-52)36-21-20-34(27-42(36)31-19-23-47-43(26-31)38-12-4-7-15-45(38)54-47)53-44-14-6-3-11-37(44)39-22-24-48-49(50(39)53)40-13-5-8-16-46(40)55-48/h1-27H
InChIKeyBPDBLDCOGIZWGS-UHFFFAOYSA-N
XLogP14.26
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)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

2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
CID 174140279
CID 174140279
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
CID 126582442
9-(9-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170688535
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-carbazol-9-yl-3-(4-cyano-3-dibenzothiophen-2-ylphenyl)benzonitrile;3-(2-carbazol-9-ylphenyl)-5-dibenzothiophen-2-ylbenzonitrile;4-(2-carbazol-9-ylphenyl)-2-dibenzothiophen-2-ylbenzonitrile
CID 163585093

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile?
The IUPAC name of 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile (CID 139339715) is 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile.
What is the SMILES notation for 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile?
The canonical SMILES for 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile is N#Cc1ccccc1-c1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2-c2ccc3sc4ccccc4c3c2)ccc1C#N.
What is the InChIKey of 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile?
The InChIKey is BPDBLDCOGIZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3S2/c51-28-32-9-1-2-10-35(32)41-25-30(17-18-33(41)29-52)36-21-20-34(27-42(36)31-19-23-47-43(26-31)38-12-4-7-15-45(38)54-47)53-44-14-6-3-11-37(44)39-22-24-48-49(50(39)53)40-13-5-8-16-46(40)55-48/h1-27H.
What are the key properties of 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile?
4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile has a molecular weight of 733.92 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile is sourced from PubChem (CID 139339715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).