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

C59H31F6N5 — CID 138500036

IUPAC2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2c(-c3c(C(F)(F)F)cccc3C(F)(F)F)cccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)47-12-7-13-48(59(63,64)65)56(47)44-11-6-17-54(70-50-15-4-2-10-43(50)46-31-40(27-29-52(46)70)38-24-20-36(33-67)21-25-38)57(44)55-41(34-68)8-5-16-53(55)69-49-14-3-1-9-42(49)45-30-39(26-28-51(45)69)37-22-18-35(32-66)19-23-37/h1-31H
InChIKeyBMKHUGNAUCTFHZ-UHFFFAOYSA-N
MW923.92 g/mol
LogP16.20
Rot. Bonds6

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

2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 138500036) has the molecular formula C59H31F6N5 and a molecular weight of 923.92 g/mol. Its IUPAC name is 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID138500036
Molecular FormulaC59H31F6N5
Molecular Weight923.92 g/mol
Exact Mass923.25
IUPAC Name2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2c(-c3c(C(F)(F)F)cccc3C(F)(F)F)cccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)47-12-7-13-48(59(63,64)65)56(47)44-11-6-17-54(70-50-15-4-2-10-43(50)46-31-40(27-29-52(46)70)38-24-20-36(33-67)21-25-38)57(44)55-41(34-68)8-5-16-53(55)69-49-14-3-1-9-42(49)45-30-39(26-28-51(45)69)37-22-18-35(32-66)19-23-37/h1-31H
InChIKeyBMKHUGNAUCTFHZ-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

2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499994
2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 138498990
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]-6-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499837
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
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-(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-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170665019
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile (CID 138500036) is 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2c(-c3c(C(F)(F)F)cccc3C(F)(F)F)cccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.
What is the InChIKey of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is BMKHUGNAUCTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F6N5/c60-58(61,62)47-12-7-13-48(59(63,64)65)56(47)44-11-6-17-54(70-50-15-4-2-10-43(50)46-31-40(27-29-52(46)70)38-24-20-36(33-67)21-25-38)57(44)55-41(34-68)8-5-16-53(55)69-49-14-3-1-9-42(49)45-30-39(26-28-51(45)69)37-22-18-35(32-66)19-23-37/h1-31H.
What are the key properties of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[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 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138500036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).