3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile

C42H18F15N3 — CID 154040956

IUPAC3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C42H18F15N3/c43-38(44,45)22-3-1-2-21(14-22)37-35(59-31-15-23(39(46,47)48)4-8-27(31)28-9-5-24(16-32(28)59)40(49,50)51)12-20(19-58)13-36(37)60-33-17-25(41(52,53)54)6-10-29(33)30-11-7-26(18-34(30)60)42(55,56)57/h1-18H
InChIKeyJLYJIEXCPQTREH-UHFFFAOYSA-N
MW849.60 g/mol
LogP14.51
Rot. Bonds3

About 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 154040956) has the molecular formula C42H18F15N3 and a molecular weight of 849.60 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID154040956
Molecular FormulaC42H18F15N3
Molecular Weight849.60 g/mol
Exact Mass849.13
IUPAC Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C42H18F15N3/c43-38(44,45)22-3-1-2-21(14-22)37-35(59-31-15-23(39(46,47)48)4-8-27(31)28-9-5-24(16-32(28)59)40(49,50)51)12-20(19-58)13-36(37)60-33-17-25(41(52,53)54)6-10-29(33)30-11-7-26(18-34(30)60)42(55,56)57/h1-18H
InChIKeyJLYJIEXCPQTREH-UHFFFAOYSA-N
XLogP14.51
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.60
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538864
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238069
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 155427641

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (CID 154040956) is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is JLYJIEXCPQTREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F15N3/c43-38(44,45)22-3-1-2-21(14-22)37-35(59-31-15-23(39(46,47)48)4-8-27(31)28-9-5-24(16-32(28)59)40(49,50)51)12-20(19-58)13-36(37)60-33-17-25(41(52,53)54)6-10-29(33)30-11-7-26(18-34(30)60)42(55,56)57/h1-18H.
What are the key properties of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 849.60 g/mol, XLogP of 14.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 154040956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).