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

C59H31F6N5 — CID 138500039

IUPAC3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5C#N)ccc43)ccc2-c2c(C(F)(F)F)cccc2C(F)(F)F)c1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)50-16-9-17-51(59(63,64)65)57(50)45-24-23-40(69-52-18-7-5-14-43(52)48-29-36(21-26-54(48)69)41-12-3-1-10-38(41)33-67)31-46(45)47-28-35(32-66)20-25-55(47)70-53-19-8-6-15-44(53)49-30-37(22-27-56(49)70)42-13-4-2-11-39(42)34-68/h1-31H
InChIKeyBASTVMHYNYBAGB-UHFFFAOYSA-N
MW923.92 g/mol
LogP16.20
Rot. Bonds6

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

3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 138500039) has the molecular formula C59H31F6N5 and a molecular weight of 923.92 g/mol. Its IUPAC name is 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID138500039
Molecular FormulaC59H31F6N5
Molecular Weight923.92 g/mol
Exact Mass923.25
IUPAC Name3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5C#N)ccc43)ccc2-c2c(C(F)(F)F)cccc2C(F)(F)F)c1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)50-16-9-17-51(59(63,64)65)57(50)45-24-23-40(69-52-18-7-5-14-43(52)48-29-36(21-26-54(48)69)41-12-3-1-10-38(41)33-67)31-46(45)47-28-35(32-66)20-25-55(47)70-53-19-8-6-15-44(53)49-30-37(22-27-56(49)70)42-13-4-2-11-39(42)34-68/h1-31H
InChIKeyBASTVMHYNYBAGB-UHFFFAOYSA-N
XLogP16.20
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.92
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[9-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499639
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159056989
4-[9-[4-cyano-2-[2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 139526285
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-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 159108679
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-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161215511
2-[5-[4-cyano-2-(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 149011330
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
4-[3-(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003298

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile (CID 138500039) is 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5C#N)ccc43)ccc2-c2c(C(F)(F)F)cccc2C(F)(F)F)c1.
What is the InChIKey of 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is BASTVMHYNYBAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F6N5/c60-58(61,62)50-16-9-17-51(59(63,64)65)57(50)45-24-23-40(69-52-18-7-5-14-43(52)48-29-36(21-26-54(48)69)41-12-3-1-10-38(41)33-67)31-46(45)47-28-35(32-66)20-25-55(47)70-53-19-8-6-15-44(53)49-30-37(22-27-56(49)70)42-13-4-2-11-39(42)34-68/h1-31H.
What are the key properties of 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 923.92 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138500039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).