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

C52H32F6N4 — CID 134296253

IUPAC3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C52H32F6N4/c1-30-19-36(25-38(21-30)51(53,54)55)34-11-13-46-42(27-34)40-7-3-5-9-44(40)61(46)48-23-32(29-59)24-49(50(48)33-15-17-60-18-16-33)62-45-10-6-4-8-41(45)43-28-35(12-14-47(43)62)37-20-31(2)22-39(26-37)52(56,57)58/h3-28H,1-2H3
InChIKeyGPORUXRQVBSODF-UHFFFAOYSA-N
MW826.84 g/mol
LogP14.80
Rot. Bonds5

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

3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134296253) has the molecular formula C52H32F6N4 and a molecular weight of 826.84 g/mol. Its IUPAC name is 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134296253
Molecular FormulaC52H32F6N4
Molecular Weight826.84 g/mol
Exact Mass826.25
IUPAC Name3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C52H32F6N4/c1-30-19-36(25-38(21-30)51(53,54)55)34-11-13-46-42(27-34)40-7-3-5-9-44(40)61(46)48-23-32(29-59)24-49(50(48)33-15-17-60-18-16-33)62-45-10-6-4-8-41(45)43-28-35(12-14-47(43)62)37-20-31(2)22-39(26-37)52(56,57)58/h3-28H,1-2H3
InChIKeyGPORUXRQVBSODF-UHFFFAOYSA-N
XLogP14.80
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.84
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 161042465
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
3,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 161207738
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296278
3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159152153
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-pyridin-4-ylbenzonitrile
CID 138565840
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-methyl-7-(trifluoromethyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile;3-(3-methylcarbazol-9-yl)-4-pyridin-4-yl-5-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 160699124

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134296253) is 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2ccncc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is GPORUXRQVBSODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F6N4/c1-30-19-36(25-38(21-30)51(53,54)55)34-11-13-46-42(27-34)40-7-3-5-9-44(40)61(46)48-23-32(29-59)24-49(50(48)33-15-17-60-18-16-33)62-45-10-6-4-8-41(45)43-28-35(12-14-47(43)62)37-20-31(2)22-39(26-37)52(56,57)58/h3-28H,1-2H3.
What are the key properties of 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 826.84 g/mol, XLogP of 14.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134296253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).