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

C69H41F6N3 — CID 138499752

IUPAC3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C69H41F6N3/c70-68(71,72)59-22-13-23-60(69(73,74)75)67(59)52-25-30-53(66(41-52)78-64-34-28-50(46-18-9-3-10-19-46)39-57(64)58-40-51(29-35-65(58)78)47-20-11-4-12-21-47)54-36-43(42-76)24-31-61(54)77-62-32-26-48(44-14-5-1-6-15-44)37-55(62)56-38-49(27-33-63(56)77)45-16-7-2-8-17-45/h1-41H
InChIKeyUOKXTQJDVRJGTF-UHFFFAOYSA-N
MW1026.10 g/mol
LogP19.79
Rot. Bonds8

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

3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 138499752) has the molecular formula C69H41F6N3 and a molecular weight of 1026.10 g/mol. Its IUPAC name is 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
PubChem CID138499752
Molecular FormulaC69H41F6N3
Molecular Weight1026.10 g/mol
Exact Mass1025.32
IUPAC Name3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C69H41F6N3/c70-68(71,72)59-22-13-23-60(69(73,74)75)67(59)52-25-30-53(66(41-52)78-64-34-28-50(46-18-9-3-10-19-46)39-57(64)58-40-51(29-35-65(58)78)47-20-11-4-12-21-47)54-36-43(42-76)24-31-61(54)77-62-32-26-48(44-14-5-1-6-15-44)37-55(62)56-38-49(27-33-63(56)77)45-16-7-2-8-17-45/h1-41H
InChIKeyUOKXTQJDVRJGTF-UHFFFAOYSA-N
XLogP19.79
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.10
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498857
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499548
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499755
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498988
5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-5-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499811
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499425
4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499417
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499420
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499564
3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437885

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 138499752) is 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile is N#Cc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The InChIKey is UOKXTQJDVRJGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H41F6N3/c70-68(71,72)59-22-13-23-60(69(73,74)75)67(59)52-25-30-53(66(41-52)78-64-34-28-50(46-18-9-3-10-19-46)39-57(64)58-40-51(29-35-65(58)78)47-20-11-4-12-21-47)54-36-43(42-76)24-31-61(54)77-62-32-26-48(44-14-5-1-6-15-44)37-55(62)56-38-49(27-33-63(56)77)45-16-7-2-8-17-45/h1-41H.
What are the key properties of 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile has a molecular weight of 1026.10 g/mol, XLogP of 19.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138499752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).