3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

C55H25F18N3 — CID 146519991

IUPAC3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C55H25F18N3/c56-50(57,58)29-14-16-31(41(24-29)54(68,69)70)27-12-19-45-36(22-27)33-6-1-3-10-43(33)75(45)47-21-18-35(48-39(52(62,63)64)8-5-9-40(48)53(65,66)67)49(38(47)26-74)76-44-11-4-2-7-34(44)37-23-28(13-20-46(37)76)32-17-15-30(51(59,60)61)25-42(32)55(71,72)73/h1-25H
InChIKeyPHNTVVZITKMUPM-UHFFFAOYSA-N
MW1069.79 g/mol
LogP18.87
Rot. Bonds5

About 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 146519991) has the molecular formula C55H25F18N3 and a molecular weight of 1069.79 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID146519991
Molecular FormulaC55H25F18N3
Molecular Weight1069.79 g/mol
Exact Mass1069.18
IUPAC Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C55H25F18N3/c56-50(57,58)29-14-16-31(41(24-29)54(68,69)70)27-12-19-45-36(22-27)33-6-1-3-10-43(33)75(45)47-21-18-35(48-39(52(62,63)64)8-5-9-40(48)53(65,66)67)49(38(47)26-74)76-44-11-4-2-7-34(44)37-23-28(13-20-46(37)76)32-17-15-30(51(59,60)61)25-42(32)55(71,72)73/h1-25H
InChIKeyPHNTVVZITKMUPM-UHFFFAOYSA-N
XLogP18.87
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.79
LogP ≤ 518.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499814
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499505
6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 159445304
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 139525952
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137392931
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 146519991) is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is PHNTVVZITKMUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F18N3/c56-50(57,58)29-14-16-31(41(24-29)54(68,69)70)27-12-19-45-36(22-27)33-6-1-3-10-43(33)75(45)47-21-18-35(48-39(52(62,63)64)8-5-9-40(48)53(65,66)67)49(38(47)26-74)76-44-11-4-2-7-34(44)37-23-28(13-20-46(37)76)32-17-15-30(51(59,60)61)25-42(32)55(71,72)73/h1-25H.
What are the key properties of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 1069.79 g/mol, XLogP of 18.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146519991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).