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

C59H31F6N5 — CID 138498857

IUPAC3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)49-8-5-9-50(59(63,64)65)57(49)42-21-24-45(56(31-42)70-52-11-4-2-7-44(52)48-30-41(23-27-55(48)70)39-19-14-36(33-67)15-20-39)46-28-37(34-68)16-25-53(46)69-51-10-3-1-6-43(51)47-29-40(22-26-54(47)69)38-17-12-35(32-66)13-18-38/h1-31H
InChIKeyAPGGLAADYYVREB-UHFFFAOYSA-N
MW923.92 g/mol
LogP16.20
Rot. Bonds6

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

3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 138498857) has the molecular formula C59H31F6N5 and a molecular weight of 923.92 g/mol. Its IUPAC name is 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID138498857
Molecular FormulaC59H31F6N5
Molecular Weight923.92 g/mol
Exact Mass923.25
IUPAC Name3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)49-8-5-9-50(59(63,64)65)57(49)42-21-24-45(56(31-42)70-52-11-4-2-7-44(52)48-30-41(23-27-55(48)70)39-19-14-36(33-67)15-20-39)46-28-37(34-68)16-25-53(46)69-51-10-3-1-6-43(51)47-29-40(22-26-54(47)69)38-17-12-35(32-66)13-18-38/h1-31H
InChIKeyAPGGLAADYYVREB-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

3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 138499752
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-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
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
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
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
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
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
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499814
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
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499505

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 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) is 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.
What is the InChIKey of 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is APGGLAADYYVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F6N5/c60-58(61,62)49-8-5-9-50(59(63,64)65)57(49)42-21-24-45(56(31-42)70-52-11-4-2-7-44(52)48-30-41(23-27-55(48)70)39-19-14-36(33-67)15-20-39)46-28-37(34-68)16-25-53(46)69-51-10-3-1-6-43(51)47-29-40(22-26-54(47)69)38-17-12-35(32-66)13-18-38/h1-31H.
What are the key properties of 3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-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-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138498857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).