3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C55H25F15N4 — CID 137382189

IUPAC3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c1
InChIInChI=1S/C55H25F15N4/c56-51(57,58)34-18-32(19-35(24-34)52(59,60)61)29-12-14-45-40(22-29)38-7-1-3-10-43(38)73(45)47-16-28(26-71)17-48(50(47)49-31(27-72)6-5-9-42(49)55(68,69)70)74-44-11-4-2-8-39(44)41-23-30(13-15-46(41)74)33-20-36(53(62,63)64)25-37(21-33)54(65,66)67/h1-25H
InChIKeyJIRVCGOZEIQOMB-UHFFFAOYSA-N
MW1026.80 g/mol
LogP17.72
Rot. Bonds5

About 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137382189) has the molecular formula C55H25F15N4 and a molecular weight of 1026.80 g/mol. Its IUPAC name is 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137382189
Molecular FormulaC55H25F15N4
Molecular Weight1026.80 g/mol
Exact Mass1026.18
IUPAC Name3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c1
InChIInChI=1S/C55H25F15N4/c56-51(57,58)34-18-32(19-35(24-34)52(59,60)61)29-12-14-45-40(22-29)38-7-1-3-10-43(38)73(45)47-16-28(26-71)17-48(50(47)49-31(27-72)6-5-9-42(49)55(68,69)70)74-44-11-4-2-8-39(44)41-23-30(13-15-46(41)74)33-20-36(53(62,63)64)25-37(21-33)54(65,66)67/h1-25H
InChIKeyJIRVCGOZEIQOMB-UHFFFAOYSA-N
XLogP17.72
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.80
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
CID 146520138
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392595
2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
CID 138736607
2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500036
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137382189) is 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c1.
What is the InChIKey of 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is JIRVCGOZEIQOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F15N4/c56-51(57,58)34-18-32(19-35(24-34)52(59,60)61)29-12-14-45-40(22-29)38-7-1-3-10-43(38)73(45)47-16-28(26-71)17-48(50(47)49-31(27-72)6-5-9-42(49)55(68,69)70)74-44-11-4-2-8-39(44)41-23-30(13-15-46(41)74)33-20-36(53(62,63)64)25-37(21-33)54(65,66)67/h1-25H.
What are the key properties of 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1026.80 g/mol, XLogP of 17.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137382189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).