2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

C73H37F3N6S3 — CID 137368911

IUPAC2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C73H37F3N6S3/c74-73(75,76)39-29-30-59-47(31-39)40-15-3-10-24-57(40)81(59)71-69(79-55-22-8-1-16-41(55)48-32-51-44-19-5-12-26-63(44)83-66(51)35-60(48)79)54(38-77)70(80-56-23-9-2-17-42(56)49-33-52-45-20-6-13-27-64(45)84-67(52)36-61(49)80)72(78-71)82-58-25-11-4-18-43(58)50-34-53-46-21-7-14-28-65(46)85-68(53)37-62(50)82/h1-37H
InChIKeyFEGXWCWCKMVPJO-UHFFFAOYSA-N
MW1151.34 g/mol
LogP21.46
Rot. Bonds4

About 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137368911) has the molecular formula C73H37F3N6S3 and a molecular weight of 1151.34 g/mol. Its IUPAC name is 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137368911
Molecular FormulaC73H37F3N6S3
Molecular Weight1151.34 g/mol
Exact Mass1150.22
IUPAC Name2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C73H37F3N6S3/c74-73(75,76)39-29-30-59-47(31-39)40-15-3-10-24-57(40)81(59)71-69(79-55-22-8-1-16-41(55)48-32-51-44-19-5-12-26-63(44)83-66(51)35-60(48)79)54(38-77)70(80-56-23-9-2-17-42(56)49-33-52-45-20-6-13-27-64(45)84-67(52)36-61(49)80)72(78-71)82-58-25-11-4-18-43(58)50-34-53-46-21-7-14-28-65(46)85-68(53)37-62(50)82/h1-37H
InChIKeyFEGXWCWCKMVPJO-UHFFFAOYSA-N
XLogP21.46
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.34
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137369012
2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368747
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 166572494
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137369199
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
2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328548
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile
CID 121337939

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137368911) is 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is FEGXWCWCKMVPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H37F3N6S3/c74-73(75,76)39-29-30-59-47(31-39)40-15-3-10-24-57(40)81(59)71-69(79-55-22-8-1-16-41(55)48-32-51-44-19-5-12-26-63(44)83-66(51)35-60(48)79)54(38-77)70(80-56-23-9-2-17-42(56)49-33-52-45-20-6-13-27-64(45)84-67(52)36-61(49)80)72(78-71)82-58-25-11-4-18-43(58)50-34-53-46-21-7-14-28-65(46)85-68(53)37-62(50)82/h1-37H.
What are the key properties of 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1151.34 g/mol, XLogP of 21.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137368911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).