5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

C144H78N12S3 — CID 158697678

IUPAC5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/3C48H26N4S/c1-50-39-27-43(51-41-23-20-31(29-11-3-2-4-12-29)25-38(41)46-33-14-6-5-13-30(33)19-24-42(46)51)32(28-49)26-44(39)52-40-17-9-7-15-34(40)36-21-22-37-35-16-8-10-18-45(35)53-48(37)47(36)52;1-50-38-27-42(51-40-22-20-31(29-11-3-2-4-12-29)25-37(40)46-33-14-6-5-13-30(33)19-23-41(46)51)32(28-49)26-43(38)52-39-17-9-7-15-34(39)35-21-24-45-47(48(35)52)36-16-8-10-18-44(36)53-45;1-50-39-26-43(51-41-21-20-31(29-11-3-2-4-12-29)23-38(41)48-33-14-6-5-13-30(33)19-22-42(48)51)32(28-49)24-45(39)52-40-17-9-7-15-34(40)36-25-37-35-16-8-10-18-46(35)53-47(37)27-44(36)52/h3*2-27H
InChIKeyIHDMOCLMMVGTGK-UHFFFAOYSA-N
MW2072.49 g/mol
LogP40.47
Rot. Bonds9

About 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (PubChem CID 158697678) has the molecular formula C144H78N12S3 and a molecular weight of 2072.49 g/mol. Its IUPAC name is 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.

Molecular Properties

Compound Name5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
PubChem CID158697678
Molecular FormulaC144H78N12S3
Molecular Weight2072.49 g/mol
Exact Mass2070.56
IUPAC Name5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/3C48H26N4S/c1-50-39-27-43(51-41-23-20-31(29-11-3-2-4-12-29)25-38(41)46-33-14-6-5-13-30(33)19-24-42(46)51)32(28-49)26-44(39)52-40-17-9-7-15-34(40)36-21-22-37-35-16-8-10-18-45(35)53-48(37)47(36)52;1-50-38-27-42(51-40-22-20-31(29-11-3-2-4-12-29)25-37(40)46-33-14-6-5-13-30(33)19-23-41(46)51)32(28-49)26-43(38)52-39-17-9-7-15-34(39)35-21-24-45-47(48(35)52)36-16-8-10-18-44(36)53-45;1-50-39-26-43(51-41-21-20-31(29-11-3-2-4-12-29)23-38(41)48-33-14-6-5-13-30(33)19-22-42(48)51)32(28-49)24-45(39)52-40-17-9-7-15-34(40)36-25-37-35-16-8-10-18-46(35)53-47(37)27-44(36)52/h3*2-27H
InChIKeyIHDMOCLMMVGTGK-UHFFFAOYSA-N
XLogP40.47
TPSA114.03 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002072.49
LogP ≤ 540.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-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

5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462620
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile;4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 157441006
2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462253
4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
CID 153461940
5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 159669911
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile
CID 161262791
2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462324
5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462263
2,5-bis(8-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis(11-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 157163741
5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 153462349
2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462633

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The IUPAC name of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (CID 158697678) is 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.
What is the SMILES notation for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The canonical SMILES for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The InChIKey is IHDMOCLMMVGTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C48H26N4S/c1-50-39-27-43(51-41-23-20-31(29-11-3-2-4-12-29)25-38(41)46-33-14-6-5-13-30(33)19-24-42(46)51)32(28-49)26-44(39)52-40-17-9-7-15-34(40)36-21-22-37-35-16-8-10-18-45(35)53-48(37)47(36)52;1-50-38-27-42(51-40-22-20-31(29-11-3-2-4-12-29)25-37(40)46-33-14-6-5-13-30(33)19-23-41(46)51)32(28-49)26-43(38)52-39-17-9-7-15-34(39)35-21-24-45-47(48(35)52)36-16-8-10-18-44(36)53-45;1-50-39-26-43(51-41-21-20-31(29-11-3-2-4-12-29)23-38(41)48-33-14-6-5-13-30(33)19-22-42(48)51)32(28-49)24-45(39)52-40-17-9-7-15-34(40)36-25-37-35-16-8-10-18-46(35)53-47(37)27-44(36)52/h3*2-27H.
What are the key properties of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile has a molecular weight of 2072.49 g/mol, XLogP of 40.47, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is sourced from PubChem (CID 158697678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).