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

C52H26F12N4 — CID 134301885

IUPAC2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(-c2ccncc2)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C52H26F12N4/c53-49(54,55)34-17-31(18-35(24-34)50(56,57)58)29-9-11-40-38-5-1-3-7-43(38)67(46(40)21-29)45-26-42(28-13-15-66-16-14-28)48(23-33(45)27-65)68-44-8-4-2-6-39(44)41-12-10-30(22-47(41)68)32-19-36(51(59,60)61)25-37(20-32)52(62,63)64/h1-26H
InChIKeyQMDGTKNMFIWLPT-UHFFFAOYSA-N
MW934.78 g/mol
LogP16.22
Rot. Bonds5

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

2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134301885) has the molecular formula C52H26F12N4 and a molecular weight of 934.78 g/mol. Its IUPAC name is 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134301885
Molecular FormulaC52H26F12N4
Molecular Weight934.78 g/mol
Exact Mass934.20
IUPAC Name2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(-c2ccncc2)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C52H26F12N4/c53-49(54,55)34-17-31(18-35(24-34)50(56,57)58)29-9-11-40-38-5-1-3-7-43(38)67(46(40)21-29)45-26-42(28-13-15-66-16-14-28)48(23-33(45)27-65)68-44-8-4-2-6-39(44)41-12-10-30(22-47(41)68)32-19-36(51(59,60)61)25-37(20-32)52(62,63)64/h1-26H
InChIKeyQMDGTKNMFIWLPT-UHFFFAOYSA-N
XLogP16.22
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.78
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-phenyl-2-pyridin-4-ylbenzonitrile
CID 138566139
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
2,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134292609
4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158411914
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296278
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]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134301885) is 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(-c2ccncc2)cc1-n1c2ccccc2c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.
What is the InChIKey of 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is QMDGTKNMFIWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26F12N4/c53-49(54,55)34-17-31(18-35(24-34)50(56,57)58)29-9-11-40-38-5-1-3-7-43(38)67(46(40)21-29)45-26-42(28-13-15-66-16-14-28)48(23-33(45)27-65)68-44-8-4-2-6-39(44)41-12-10-30(22-47(41)68)32-19-36(51(59,60)61)25-37(20-32)52(62,63)64/h1-26H.
What are the key properties of 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 934.78 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134301885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).