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

C87H49F6N7 — CID 134300622

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2cc(-n3c4ccccc4c4ccccc43)ccc2c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C87H49F6N7/c88-86(89,90)53-41-51(42-54(44-53)87(91,92)93)71-49-80(99-82-45-55(95-72-25-9-1-17-59(72)60-18-2-10-26-73(60)95)33-37-67(82)68-38-34-56(46-83(68)99)96-74-27-11-3-19-61(74)62-20-4-12-28-75(62)96)52(50-94)43-81(71)100-84-47-57(97-76-29-13-5-21-63(76)64-22-6-14-30-77(64)97)35-39-69(84)70-40-36-58(48-85(70)100)98-78-31-15-7-23-65(78)66-24-8-16-32-79(66)98/h1-49H
InChIKeyAZFUIIRFFDJXFH-UHFFFAOYSA-N
MW1306.39 g/mol
LogP23.85
Rot. Bonds7

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

4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 134300622) has the molecular formula C87H49F6N7 and a molecular weight of 1306.39 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
PubChem CID134300622
Molecular FormulaC87H49F6N7
Molecular Weight1306.39 g/mol
Exact Mass1305.40
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2cc(-n3c4ccccc4c4ccccc43)ccc2c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C87H49F6N7/c88-86(89,90)53-41-51(42-54(44-53)87(91,92)93)71-49-80(99-82-45-55(95-72-25-9-1-17-59(72)60-18-2-10-26-73(60)95)33-37-67(82)68-38-34-56(46-83(68)99)96-74-27-11-3-19-61(74)62-20-4-12-28-75(62)96)52(50-94)43-81(71)100-84-47-57(97-76-29-13-5-21-63(76)64-22-6-14-30-77(64)97)35-39-69(84)70-40-36-58(48-85(70)100)98-78-31-15-7-23-65(78)66-24-8-16-32-79(66)98/h1-49H
InChIKeyAZFUIIRFFDJXFH-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

5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(2,7-dicyanocarbazol-9-yl)phenyl]carbazole-2,7-dicarbonitrile
CID 134287663
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301885
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
CID 134300219
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (CID 134300622) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2cc(-n3c4ccccc4c4ccccc43)ccc2c2ccc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is AZFUIIRFFDJXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H49F6N7/c88-86(89,90)53-41-51(42-54(44-53)87(91,92)93)71-49-80(99-82-45-55(95-72-25-9-1-17-59(72)60-18-2-10-26-73(60)95)33-37-67(82)68-38-34-56(46-83(68)99)96-74-27-11-3-19-61(74)62-20-4-12-28-75(62)96)52(50-94)43-81(71)100-84-47-57(97-76-29-13-5-21-63(76)64-22-6-14-30-77(64)97)35-39-69(84)70-40-36-58(48-85(70)100)98-78-31-15-7-23-65(78)66-24-8-16-32-79(66)98/h1-49H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-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-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134300622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).