3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile

C60H28F12N6 — CID 137368920

IUPAC3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C60H28F12N6/c61-57(62,63)31-17-21-49-39(25-31)40-26-32(58(64,65)66)18-22-50(40)76(49)54-44(30-74)43(29-73)53(75-45-13-5-1-9-35(45)36-10-2-6-14-46(36)75)55(77-47-15-7-3-11-37(47)38-12-4-8-16-48(38)77)56(54)78-51-23-19-33(59(67,68)69)27-41(51)42-28-34(60(70,71)72)20-24-52(42)78/h1-28H
InChIKeyJSVZMPLRBVBQGJ-UHFFFAOYSA-N
MW1060.90 g/mol
LogP17.89
Rot. Bonds4

About 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile

3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile (PubChem CID 137368920) has the molecular formula C60H28F12N6 and a molecular weight of 1060.90 g/mol. Its IUPAC name is 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
PubChem CID137368920
Molecular FormulaC60H28F12N6
Molecular Weight1060.90 g/mol
Exact Mass1060.22
IUPAC Name3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C60H28F12N6/c61-57(62,63)31-17-21-49-39(25-31)40-26-32(58(64,65)66)18-22-50(40)76(49)54-44(30-74)43(29-73)53(75-45-13-5-1-9-35(45)36-10-2-6-14-46(36)75)55(77-47-15-7-3-11-37(47)38-12-4-8-16-48(38)77)56(54)78-51-23-19-33(59(67,68)69)27-41(51)42-28-34(60(70,71)72)20-24-52(42)78/h1-28H
InChIKeyJSVZMPLRBVBQGJ-UHFFFAOYSA-N
XLogP17.89
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.90
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 153496727
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
2,4,5-tri(carbazol-9-yl)-6-[3-[9-[2,3,4,6-tetra(carbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 139302869
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137369012
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368747
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile (CID 137368920) is 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile?
The InChIKey is JSVZMPLRBVBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H28F12N6/c61-57(62,63)31-17-21-49-39(25-31)40-26-32(58(64,65)66)18-22-50(40)76(49)54-44(30-74)43(29-73)53(75-45-13-5-1-9-35(45)36-10-2-6-14-46(36)75)55(77-47-15-7-3-11-37(47)38-12-4-8-16-48(38)77)56(54)78-51-23-19-33(59(67,68)69)27-41(51)42-28-34(60(70,71)72)20-24-52(42)78/h1-28H.
What are the key properties of 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile?
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile has a molecular weight of 1060.90 g/mol, XLogP of 17.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 137368920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).