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

C57H32F15N3 — CID 146520138

IUPAC3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)c1cccc(C(F)(F)F)c1-c1c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C#N)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C57H32F15N3/c1-29(2)39-10-7-11-44(57(70,71)72)51(39)52-49(74-45-12-5-3-8-40(45)42-16-14-31(24-47(42)74)33-20-35(53(58,59)60)26-36(21-33)54(61,62)63)18-30(28-73)19-50(52)75-46-13-6-4-9-41(46)43-17-15-32(25-48(43)75)34-22-37(55(64,65)66)27-38(23-34)56(67,68)69/h3-27,29H,1-2H3
InChIKeyNKSIQIMTVKNTNW-UHFFFAOYSA-N
MW1043.87 g/mol
LogP18.97
Rot. Bonds6

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

3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146520138) has the molecular formula C57H32F15N3 and a molecular weight of 1043.87 g/mol. Its IUPAC name is 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146520138
Molecular FormulaC57H32F15N3
Molecular Weight1043.87 g/mol
Exact Mass1043.24
IUPAC Name3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)c1cccc(C(F)(F)F)c1-c1c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C#N)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C57H32F15N3/c1-29(2)39-10-7-11-44(57(70,71)72)51(39)52-49(74-45-12-5-3-8-40(45)42-16-14-31(24-47(42)74)33-20-35(53(58,59)60)26-36(21-33)54(61,62)63)18-30(28-73)19-50(52)75-46-13-6-4-9-41(46)43-17-15-32(25-48(43)75)34-22-37(55(64,65)66)27-38(23-34)56(67,68)69/h3-27,29H,1-2H3
InChIKeyNKSIQIMTVKNTNW-UHFFFAOYSA-N
XLogP18.97
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.87
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729643
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
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-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386429

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile (CID 146520138) is 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile is CC(C)c1cccc(C(F)(F)F)c1-c1c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C#N)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.
What is the InChIKey of 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is NKSIQIMTVKNTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32F15N3/c1-29(2)39-10-7-11-44(57(70,71)72)51(39)52-49(74-45-12-5-3-8-40(45)42-16-14-31(24-47(42)74)33-20-35(53(58,59)60)26-36(21-33)54(61,62)63)18-30(28-73)19-50(52)75-46-13-6-4-9-41(46)43-17-15-32(25-48(43)75)34-22-37(55(64,65)66)27-38(23-34)56(67,68)69/h3-27,29H,1-2H3.
What are the key properties of 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1043.87 g/mol, XLogP of 18.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146520138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).