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

C55H25F18N3 — CID 134300631

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C55H25F18N3/c56-50(57,58)33-13-29(14-34(23-33)51(59,60)61)27-9-11-41-39-5-1-3-7-44(39)75(46(41)19-27)48-21-32(31-17-37(54(68,69)70)25-38(18-31)55(71,72)73)22-49(43(48)26-74)76-45-8-4-2-6-40(45)42-12-10-28(20-47(42)76)30-15-35(52(62,63)64)24-36(16-30)53(65,66)67/h1-25H
InChIKeyAXNDUKGWUZGANZ-UHFFFAOYSA-N
MW1069.79 g/mol
LogP18.87
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 134300631) has the molecular formula C55H25F18N3 and a molecular weight of 1069.79 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID134300631
Molecular FormulaC55H25F18N3
Molecular Weight1069.79 g/mol
Exact Mass1069.18
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C55H25F18N3/c56-50(57,58)33-13-29(14-34(23-33)51(59,60)61)27-9-11-41-39-5-1-3-7-44(39)75(46(41)19-27)48-21-32(31-17-37(54(68,69)70)25-38(18-31)55(71,72)73)22-49(43(48)26-74)76-45-8-4-2-6-40(45)42-12-10-28(20-47(42)76)30-15-35(52(62,63)64)24-36(16-30)53(65,66)67/h1-25H
InChIKeyAXNDUKGWUZGANZ-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

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
CID 134300219
2,6-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377522
2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296278
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
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
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502030
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427685

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 134300631) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is AXNDUKGWUZGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F18N3/c56-50(57,58)33-13-29(14-34(23-33)51(59,60)61)27-9-11-41-39-5-1-3-7-44(39)75(46(41)19-27)48-21-32(31-17-37(54(68,69)70)25-38(18-31)55(71,72)73)22-49(43(48)26-74)76-45-8-4-2-6-40(45)42-12-10-28(20-47(42)76)30-15-35(52(62,63)64)24-36(16-30)53(65,66)67/h1-25H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-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 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134300631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).