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

C43H17F12N5 — CID 139538864

IUPAC5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc(C#N)cc2-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C43H17F12N5/c44-40(45,46)25-1-5-33-29(14-25)30-15-26(41(47,48)49)2-6-34(30)59(33)37-12-23(20-58)13-38(39(37)24-10-21(18-56)9-22(11-24)19-57)60-35-7-3-27(42(50,51)52)16-31(35)32-17-28(43(53,54)55)4-8-36(32)60/h1-17H
InChIKeyHKXKHUCURXRWRL-UHFFFAOYSA-N
MW831.62 g/mol
LogP13.24
Rot. Bonds3

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

5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile (PubChem CID 139538864) has the molecular formula C43H17F12N5 and a molecular weight of 831.62 g/mol. Its IUPAC name is 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
PubChem CID139538864
Molecular FormulaC43H17F12N5
Molecular Weight831.62 g/mol
Exact Mass831.13
IUPAC Name5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc(C#N)cc2-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C43H17F12N5/c44-40(45,46)25-1-5-33-29(14-25)30-15-26(41(47,48)49)2-6-34(30)59(33)37-12-23(20-58)13-38(39(37)24-10-21(18-56)9-22(11-24)19-57)60-35-7-3-27(42(50,51)52)16-31(35)32-17-28(43(53,54)55)4-8-36(32)60/h1-17H
InChIKeyHKXKHUCURXRWRL-UHFFFAOYSA-N
XLogP13.24
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.62
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile
CID 162612288
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 154040956
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044
3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392783
9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
CID 146238098
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238208

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile (CID 139538864) is 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc(C#N)cc2-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
The InChIKey is HKXKHUCURXRWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F12N5/c44-40(45,46)25-1-5-33-29(14-25)30-15-26(41(47,48)49)2-6-34(30)59(33)37-12-23(20-58)13-38(39(37)24-10-21(18-56)9-22(11-24)19-57)60-35-7-3-27(42(50,51)52)16-31(35)32-17-28(43(53,54)55)4-8-36(32)60/h1-17H.
What are the key properties of 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile has a molecular weight of 831.62 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139538864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).