3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile

C52H24N6S2 — CID 129300037

IUPAC3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c(C#N)c2C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1C#N
InChIInChI=1S/C52H24N6S2/c53-25-29-17-18-33(50(38(29)26-54)58-42-14-6-2-12-37(42)49-45(58)24-21-35-32-10-4-8-16-47(32)60-52(35)49)30-19-22-43(40(28-56)39(30)27-55)57-41-13-5-1-11-36(41)48-44(57)23-20-34-31-9-3-7-15-46(31)59-51(34)48/h1-24H
InChIKeyBTCMYPQTKDSYKE-UHFFFAOYSA-N
MW796.94 g/mol
LogP13.77
Rot. Bonds3

About 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile

3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile (PubChem CID 129300037) has the molecular formula C52H24N6S2 and a molecular weight of 796.94 g/mol. Its IUPAC name is 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile
PubChem CID129300037
Molecular FormulaC52H24N6S2
Molecular Weight796.94 g/mol
Exact Mass796.15
IUPAC Name3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c(C#N)c2C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1C#N
InChIInChI=1S/C52H24N6S2/c53-25-29-17-18-33(50(38(29)26-54)58-42-14-6-2-12-37(42)49-45(58)24-21-35-32-10-4-8-16-47(32)60-52(35)49)30-19-22-43(40(28-56)39(30)27-55)57-41-13-5-1-11-36(41)48-44(57)23-20-34-31-9-3-7-15-46(31)59-51(34)48/h1-24H
InChIKeyBTCMYPQTKDSYKE-UHFFFAOYSA-N
XLogP13.77
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
CID 129300030
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291254
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664694
4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 174182748
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300159
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121329260
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169059812
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
CID 139550251
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile
CID 163512042
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile (CID 129300037) is 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c(C#N)c2C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1C#N.
What is the InChIKey of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile?
The InChIKey is BTCMYPQTKDSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H24N6S2/c53-25-29-17-18-33(50(38(29)26-54)58-42-14-6-2-12-37(42)49-45(58)24-21-35-32-10-4-8-16-47(32)60-52(35)49)30-19-22-43(40(28-56)39(30)27-55)57-41-13-5-1-11-36(41)48-44(57)23-20-34-31-9-3-7-15-46(31)59-51(34)48/h1-24H.
What are the key properties of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile?
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile has a molecular weight of 796.94 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 129300037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).