4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

C87H49F6N7 — CID 138567288

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c1
InChIInChI=1S/C87H49F6N7/c88-86(89,90)52-33-38-69(70(45-52)87(91,92)93)85-83(99-79-46-53(95-71-25-9-1-17-57(71)58-18-2-10-26-72(58)95)34-39-65(79)66-40-35-54(47-80(66)99)96-73-27-11-3-19-59(73)60-20-4-12-28-74(60)96)43-51(50-94)44-84(85)100-81-48-55(97-75-29-13-5-21-61(75)62-22-6-14-30-76(62)97)36-41-67(81)68-42-37-56(49-82(68)100)98-77-31-15-7-23-63(77)64-24-8-16-32-78(64)98/h1-49H
InChIKeyZANUXDCTZBKDCW-UHFFFAOYSA-N
MW1306.39 g/mol
LogP23.85
Rot. Bonds7

About 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 138567288) has the molecular formula C87H49F6N7 and a molecular weight of 1306.39 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
PubChem CID138567288
Molecular FormulaC87H49F6N7
Molecular Weight1306.39 g/mol
Exact Mass1305.40
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c1
InChIInChI=1S/C87H49F6N7/c88-86(89,90)52-33-38-69(70(45-52)87(91,92)93)85-83(99-79-46-53(95-71-25-9-1-17-57(71)58-18-2-10-26-72(58)95)34-39-65(79)66-40-35-54(47-80(66)99)96-73-27-11-3-19-59(73)60-20-4-12-28-74(60)96)43-51(50-94)44-84(85)100-81-48-55(97-75-29-13-5-21-61(75)62-22-6-14-30-76(62)97)36-41-67(81)68-42-37-56(49-82(68)100)98-77-31-15-7-23-63(77)64-24-8-16-32-78(64)98/h1-49H
InChIKeyZANUXDCTZBKDCW-UHFFFAOYSA-N
XLogP23.85
TPSA53.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.39
LogP ≤ 523.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142508608
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044
4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
5-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612242

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (CID 138567288) is 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is ZANUXDCTZBKDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H49F6N7/c88-86(89,90)52-33-38-69(70(45-52)87(91,92)93)85-83(99-79-46-53(95-71-25-9-1-17-57(71)58-18-2-10-26-72(58)95)34-39-65(79)66-40-35-54(47-80(66)99)96-73-27-11-3-19-59(73)60-20-4-12-28-74(60)96)43-51(50-94)44-84(85)100-81-48-55(97-75-29-13-5-21-61(75)62-22-6-14-30-76(62)97)36-41-67(81)68-42-37-56(49-82(68)100)98-77-31-15-7-23-63(77)64-24-8-16-32-78(64)98/h1-49H.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1306.39 g/mol, XLogP of 23.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138567288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).