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

C53H33F6N3 — CID 134300544

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc(-c6ccccc6C)cc54)cc3C#N)c2c1
InChIInChI=1S/C53H33F6N3/c1-31-11-3-5-13-39(31)33-19-21-43-41-15-7-9-17-46(41)61(49(43)25-33)48-29-45(35-23-37(52(54,55)56)28-38(24-35)53(57,58)59)51(27-36(48)30-60)62-47-18-10-8-16-42(47)44-22-20-34(26-50(44)62)40-14-6-4-12-32(40)2/h3-29H,1-2H3
InChIKeyNRGKJGSKGYRTQX-UHFFFAOYSA-N
MW825.86 g/mol
LogP15.41
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 134300544) has the molecular formula C53H33F6N3 and a molecular weight of 825.86 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID134300544
Molecular FormulaC53H33F6N3
Molecular Weight825.86 g/mol
Exact Mass825.26
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc(-c6ccccc6C)cc54)cc3C#N)c2c1
InChIInChI=1S/C53H33F6N3/c1-31-11-3-5-13-39(31)33-19-21-43-41-15-7-9-17-46(41)61(49(43)25-33)48-29-45(35-23-37(52(54,55)56)28-38(24-35)53(57,58)59)51(27-36(48)30-60)62-47-18-10-8-16-42(47)44-22-20-34(26-50(44)62)40-14-6-4-12-32(40)2/h3-29H,1-2H3
InChIKeyNRGKJGSKGYRTQX-UHFFFAOYSA-N
XLogP15.41
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.86
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386425
4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134287669
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[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
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
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301885
2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499635
2-[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134296340
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158411914

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 134300544) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc(-c6ccccc6C)cc54)cc3C#N)c2c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is NRGKJGSKGYRTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F6N3/c1-31-11-3-5-13-39(31)33-19-21-43-41-15-7-9-17-46(41)61(49(43)25-33)48-29-45(35-23-37(52(54,55)56)28-38(24-35)53(57,58)59)51(27-36(48)30-60)62-47-18-10-8-16-42(47)44-22-20-34(26-50(44)62)40-14-6-4-12-32(40)2/h3-29H,1-2H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 825.86 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134300544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).