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

C42H18F15N3 — CID 139525947

IUPAC2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C42H18F15N3/c43-38(44,45)21-4-9-32(59-33-10-5-22(39(46,47)48)15-28(33)29-16-23(40(49,50)51)6-11-34(29)59)27(14-21)26-3-1-2-20(19-58)37(26)60-35-12-7-24(41(52,53)54)17-30(35)31-18-25(42(55,56)57)8-13-36(31)60/h1-18H
InChIKeyYLUMWWRJULCHCU-UHFFFAOYSA-N
MW849.60 g/mol
LogP14.51
Rot. Bonds3

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

2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139525947) has the molecular formula C42H18F15N3 and a molecular weight of 849.60 g/mol. Its IUPAC name is 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139525947
Molecular FormulaC42H18F15N3
Molecular Weight849.60 g/mol
Exact Mass849.13
IUPAC Name2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C42H18F15N3/c43-38(44,45)21-4-9-32(59-33-10-5-22(39(46,47)48)15-28(33)29-16-23(40(49,50)51)6-11-34(29)59)27(14-21)26-3-1-2-20(19-58)37(26)60-35-12-7-24(41(52,53)54)17-30(35)31-18-25(42(55,56)57)8-13-36(31)60/h1-18H
InChIKeyYLUMWWRJULCHCU-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

2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153248796
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525922
2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 138498905
4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 153435038
2-[2,5-bis[3-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546497
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 142495144
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2-cyano-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 163422155
2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142501874
3-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499654
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147088605
3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526155
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-cyano-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 148740453

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 139525947) is 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is YLUMWWRJULCHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F15N3/c43-38(44,45)21-4-9-32(59-33-10-5-22(39(46,47)48)15-28(33)29-16-23(40(49,50)51)6-11-34(29)59)27(14-21)26-3-1-2-20(19-58)37(26)60-35-12-7-24(41(52,53)54)17-30(35)31-18-25(42(55,56)57)8-13-36(31)60/h1-18H.
What are the key properties of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(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 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139525947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).