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

C86H44F3N5S4 — CID 174182748

IUPAC4,5-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
SMILESN#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)cc1-c1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)cc1C(F)(F)F
InChIInChI=1S/C86H44F3N5S4/c87-86(88,89)61-44-73(94-65-28-12-4-24-58(65)81-69(94)40-36-54-50-20-8-16-32-77(50)98-85(54)81)72(93-64-27-11-3-23-57(64)80-68(93)39-35-53-49-19-7-15-31-76(49)97-84(53)80)43-60(61)59-42-71(92-63-26-10-2-22-56(63)79-67(92)38-34-52-48-18-6-14-30-75(48)96-83(52)79)70(41-46(59)45-90)91-62-25-9-1-21-55(62)78-66(91)37-33-51-47-17-5-13-29-74(47)95-82(51)78/h1-44H
InChIKeyKQUSUEBXNSHFGI-UHFFFAOYSA-N
MW1332.60 g/mol
LogP26.10
Rot. Bonds5

About 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

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 (PubChem CID 174182748) has the molecular formula C86H44F3N5S4 and a molecular weight of 1332.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID174182748
Molecular FormulaC86H44F3N5S4
Molecular Weight1332.60 g/mol
Exact Mass1331.24
IUPAC Name4,5-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
SMILESN#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)cc1-c1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)cc1C(F)(F)F
InChIInChI=1S/C86H44F3N5S4/c87-86(88,89)61-44-73(94-65-28-12-4-24-58(65)81-69(94)40-36-54-50-20-8-16-32-77(50)98-85(54)81)72(93-64-27-11-3-23-57(64)80-68(93)39-35-53-49-19-7-15-31-76(49)97-84(53)80)43-60(61)59-42-71(92-63-26-10-2-22-56(63)79-67(92)38-34-52-48-18-6-14-30-75(48)96-83(52)79)70(41-46(59)45-90)91-62-25-9-1-21-55(62)78-66(91)37-33-51-47-17-5-13-29-74(47)95-82(51)78/h1-44H
InChIKeyKQUSUEBXNSHFGI-UHFFFAOYSA-N
XLogP26.10
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.60
LogP ≤ 526.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
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
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300159
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155446559
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-5-carbazol-9-ylbenzonitrile;5-carbazol-9-yl-2-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]benzonitrile
CID 163732125
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
9-[2-carbazol-9-yl-4-[4,5-di(carbazol-9-yl)-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 166982249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)cc1-c1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KQUSUEBXNSHFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H44F3N5S4/c87-86(88,89)61-44-73(94-65-28-12-4-24-58(65)81-69(94)40-36-54-50-20-8-16-32-77(50)98-85(54)81)72(93-64-27-11-3-23-57(64)80-68(93)39-35-53-49-19-7-15-31-76(49)97-84(53)80)43-60(61)59-42-71(92-63-26-10-2-22-56(63)79-67(92)38-34-52-48-18-6-14-30-75(48)96-83(52)79)70(41-46(59)45-90)91-62-25-9-1-21-55(62)78-66(91)37-33-51-47-17-5-13-29-74(47)95-82(51)78/h1-44H.
What are the key properties of 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?
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 has a molecular weight of 1332.60 g/mol, XLogP of 26.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174182748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).