2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile

C70H35F9N4S2 — CID 137369199

IUPAC2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C70H35F9N4S2/c71-68(72,73)37-27-30-43-40-13-1-6-20-51(40)81(54(43)33-37)65-63(48-18-11-25-59-61(48)46-16-4-9-23-57(46)84-59)50(36-80)64(49-19-12-26-60-62(49)47-17-5-10-24-58(47)85-60)66(82-52-21-7-2-14-41(52)44-31-28-38(34-55(44)82)69(74,75)76)67(65)83-53-22-8-3-15-42(53)45-32-29-39(35-56(45)83)70(77,78)79/h1-35H
InChIKeyFMJFZLYKEAHLKJ-UHFFFAOYSA-N
MW1167.19 g/mol
LogP21.98
Rot. Bonds5

About 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile

2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 137369199) has the molecular formula C70H35F9N4S2 and a molecular weight of 1167.19 g/mol. Its IUPAC name is 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID137369199
Molecular FormulaC70H35F9N4S2
Molecular Weight1167.19 g/mol
Exact Mass1166.22
IUPAC Name2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C70H35F9N4S2/c71-68(72,73)37-27-30-43-40-13-1-6-20-51(40)81(54(43)33-37)65-63(48-18-11-25-59-61(48)46-16-4-9-23-57(46)84-59)50(36-80)64(49-19-12-26-60-62(49)47-17-5-10-24-58(47)85-60)66(82-52-21-7-2-14-41(52)44-31-28-38(34-55(44)82)69(74,75)76)67(65)83-53-22-8-3-15-42(53)45-32-29-39(35-56(45)83)70(77,78)79/h1-35H
InChIKeyFMJFZLYKEAHLKJ-UHFFFAOYSA-N
XLogP21.98
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.19
LogP ≤ 521.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530
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(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 139442062
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
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
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368911
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
1-[4-(trifluoromethyl)phenyl]dibenzothiophene
CID 158974890
4-[2,7-bis(trifluoromethyl)carbazol-9-yl]-3,5-diphenyl-2,6-bis[2-(N-phenylanilino)phenyl]benzonitrile
CID 137369133
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548

Frequently Asked Questions

What is the IUPAC name of 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 137369199) is 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-c1cccc2sc3ccccc3c12.
What is the InChIKey of 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is FMJFZLYKEAHLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H35F9N4S2/c71-68(72,73)37-27-30-43-40-13-1-6-20-51(40)81(54(43)33-37)65-63(48-18-11-25-59-61(48)46-16-4-9-23-57(46)84-59)50(36-80)64(49-19-12-26-60-62(49)47-17-5-10-24-58(47)85-60)66(82-52-21-7-2-14-41(52)44-31-28-38(34-55(44)82)69(74,75)76)67(65)83-53-22-8-3-15-42(53)45-32-29-39(35-56(45)83)70(77,78)79/h1-35H.
What are the key properties of 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 1167.19 g/mol, XLogP of 21.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137369199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).