3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C102H48F6N8S4 — CID 163754848

IUPAC3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccc(-c4ccc5c(c4)sc4ccc6c7ccccc7n(-c7cc(C#N)cc(-n8c9ccccc9c9ccc%10sc%11ccccc%11c%10c98)c7-c7c(C#N)cccc7C(F)(F)F)c6c45)cc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C102H48F6N8S4/c103-101(104,105)73-23-13-15-57(51-111)89(73)93-79(113-75-25-7-1-17-59(75)64-38-41-86-91(95(64)113)70-22-6-12-30-85(70)117-86)43-53(49-109)44-80(93)114-76-26-8-2-18-60(76)65-39-42-87-92(96(65)114)71-33-31-56(48-88(71)118-87)55-32-40-78-72(47-55)67-35-37-69-63-21-5-11-29-84(63)120-100(69)98(67)116(78)82-46-54(50-110)45-81(94(82)90-58(52-112)16-14-24-74(90)102(106,107)108)115-77-27-9-3-19-61(77)66-34-36-68-62-20-4-10-28-83(62)119-99(68)97(66)115/h1-48H
InChIKeyLTDVYCGLIFXYMO-UHFFFAOYSA-N
MW1627.82 g/mol
LogP30.07
Rot. Bonds7

About 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 163754848) has the molecular formula C102H48F6N8S4 and a molecular weight of 1627.82 g/mol. Its IUPAC name is 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID163754848
Molecular FormulaC102H48F6N8S4
Molecular Weight1627.82 g/mol
Exact Mass1626.28
IUPAC Name3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccc(-c4ccc5c(c4)sc4ccc6c7ccccc7n(-c7cc(C#N)cc(-n8c9ccccc9c9ccc%10sc%11ccccc%11c%10c98)c7-c7c(C#N)cccc7C(F)(F)F)c6c45)cc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C102H48F6N8S4/c103-101(104,105)73-23-13-15-57(51-111)89(73)93-79(113-75-25-7-1-17-59(75)64-38-41-86-91(95(64)113)70-22-6-12-30-85(70)117-86)43-53(49-109)44-80(93)114-76-26-8-2-18-60(76)65-39-42-87-92(96(65)114)71-33-31-56(48-88(71)118-87)55-32-40-78-72(47-55)67-35-37-69-63-21-5-11-29-84(63)120-100(69)98(67)116(78)82-46-54(50-110)45-81(94(82)90-58(52-112)16-14-24-74(90)102(106,107)108)115-77-27-9-3-19-61(77)66-34-36-68-62-20-4-10-28-83(62)119-99(68)97(66)115/h1-48H
InChIKeyLTDVYCGLIFXYMO-UHFFFAOYSA-N
XLogP30.07
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.82
LogP ≤ 530.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]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

2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 160830906
3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 142489595
3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237854
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392595
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386766

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 163754848) is 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccc(-c4ccc5c(c4)sc4ccc6c7ccccc7n(-c7cc(C#N)cc(-n8c9ccccc9c9ccc%10sc%11ccccc%11c%10c98)c7-c7c(C#N)cccc7C(F)(F)F)c6c45)cc3c3ccc4c5ccccc5sc4c32)c1.
What is the InChIKey of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LTDVYCGLIFXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H48F6N8S4/c103-101(104,105)73-23-13-15-57(51-111)89(73)93-79(113-75-25-7-1-17-59(75)64-38-41-86-91(95(64)113)70-22-6-12-30-85(70)117-86)43-53(49-109)44-80(93)114-76-26-8-2-18-60(76)65-39-42-87-92(96(65)114)71-33-31-56(48-88(71)118-87)55-32-40-78-72(47-55)67-35-37-69-63-21-5-11-29-84(63)120-100(69)98(67)116(78)82-46-54(50-110)45-81(94(82)90-58(52-112)16-14-24-74(90)102(106,107)108)115-77-27-9-3-19-61(77)66-34-36-68-62-20-4-10-28-83(62)119-99(68)97(66)115/h1-48H.
What are the key properties of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1627.82 g/mol, XLogP of 30.07, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 163754848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).