3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile

C71H33F12N5S2 — CID 146473829

IUPAC3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2cccc3sc4cc5c(cc4c23)[nH]c2ccccc25)cc(-c2cccc3sc4cc5c(cc4c23)[nH]c2ccccc25)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C71H33F12N5S2/c72-68(73,74)33-15-19-56-43(23-33)44-24-34(69(75,76)77)16-20-57(44)87(56)66-47(39-9-5-13-60-64(39)49-28-54-41(30-62(49)89-60)37-7-1-3-11-52(37)85-54)27-48(40-10-6-14-61-65(40)50-29-55-42(31-63(50)90-61)38-8-2-4-12-53(38)86-55)67(51(66)32-84)88-58-21-17-35(70(78,79)80)25-45(58)46-26-36(71(81,82)83)18-22-59(46)88/h1-31,85-86H
InChIKeyFWJSUMYTZJPZDD-UHFFFAOYSA-N
MW1248.19 g/mol
LogP23.17
Rot. Bonds4

About 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile

3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 146473829) has the molecular formula C71H33F12N5S2 and a molecular weight of 1248.19 g/mol. Its IUPAC name is 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID146473829
Molecular FormulaC71H33F12N5S2
Molecular Weight1248.19 g/mol
Exact Mass1247.20
IUPAC Name3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2cccc3sc4cc5c(cc4c23)[nH]c2ccccc25)cc(-c2cccc3sc4cc5c(cc4c23)[nH]c2ccccc25)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C71H33F12N5S2/c72-68(73,74)33-15-19-56-43(23-33)44-24-34(69(75,76)77)16-20-57(44)87(56)66-47(39-9-5-13-60-64(39)49-28-54-41(30-62(49)89-60)37-7-1-3-11-52(37)85-54)27-48(40-10-6-14-61-65(40)50-29-55-42(31-63(50)90-61)38-8-2-4-12-53(38)86-55)67(51(66)32-84)88-58-21-17-35(70(78,79)80)25-45(58)46-26-36(71(81,82)83)18-22-59(46)88/h1-31,85-86H
InChIKeyFWJSUMYTZJPZDD-UHFFFAOYSA-N
XLogP23.17
TPSA65.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.19
LogP ≤ 523.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137369199
2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368911
2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile
CID 146532461
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
2,6-bis(9-phenylcarbazol-4-yl)-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368855
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
3-(9H-carbazol-3-yl)-6-(trifluoromethyl)-9-[4-(trifluoromethyl)phenyl]carbazole
CID 59307060
2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 155446470
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2-[3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 153260817
4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile
CID 137369213

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 146473829) is 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2cccc3sc4cc5c(cc4c23)[nH]c2ccccc25)cc(-c2cccc3sc4cc5c(cc4c23)[nH]c2ccccc25)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is FWJSUMYTZJPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H33F12N5S2/c72-68(73,74)33-15-19-56-43(23-33)44-24-34(69(75,76)77)16-20-57(44)87(56)66-47(39-9-5-13-60-64(39)49-28-54-41(30-62(49)89-60)37-7-1-3-11-52(37)85-54)27-48(40-10-6-14-61-65(40)50-29-55-42(31-63(50)90-61)38-8-2-4-12-53(38)86-55)67(51(66)32-84)88-58-21-17-35(70(78,79)80)25-45(58)46-26-36(71(81,82)83)18-22-59(46)88/h1-31,85-86H.
What are the key properties of 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile?
3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 1248.19 g/mol, XLogP of 23.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146473829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).