5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile

C41H24F9N3 — CID 138566333

IUPAC5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
SMILESCc1cc(-c2cccc3c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4n(-c4cc(C#N)c(-c5ccncc5)cc4C)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C41H24F9N3/c1-22-13-25(16-28(14-22)39(42,43)44)31-5-3-7-33-34-8-4-6-32(26-17-29(40(45,46)47)20-30(18-26)41(48,49)50)38(34)53(37(31)33)36-19-27(21-51)35(15-23(36)2)24-9-11-52-12-10-24/h3-20H,1-2H3
InChIKeyIRJZQPDAHOYEFD-UHFFFAOYSA-N
MW729.65 g/mol
LogP12.72
Rot. Bonds4

About 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile

5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile (PubChem CID 138566333) has the molecular formula C41H24F9N3 and a molecular weight of 729.65 g/mol. Its IUPAC name is 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
PubChem CID138566333
Molecular FormulaC41H24F9N3
Molecular Weight729.65 g/mol
Exact Mass729.18
IUPAC Name5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
SMILESCc1cc(-c2cccc3c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4n(-c4cc(C#N)c(-c5ccncc5)cc4C)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C41H24F9N3/c1-22-13-25(16-28(14-22)39(42,43)44)31-5-3-7-33-34-8-4-6-32(26-17-29(40(45,46)47)20-30(18-26)41(48,49)50)38(34)53(37(31)33)36-19-27(21-51)35(15-23(36)2)24-9-11-52-12-10-24/h3-20H,1-2H3
InChIKeyIRJZQPDAHOYEFD-UHFFFAOYSA-N
XLogP12.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.65
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 138565999
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-phenyl-2-pyridin-4-ylbenzonitrile
CID 138566139
5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302143
4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134287669
5-methyl-4-[3-(3-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 138566079
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301885
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
5-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
CID 138565580

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
The IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile (CID 138566333) is 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
The canonical SMILES for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile is Cc1cc(-c2cccc3c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4n(-c4cc(C#N)c(-c5ccncc5)cc4C)c23)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
The InChIKey is IRJZQPDAHOYEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24F9N3/c1-22-13-25(16-28(14-22)39(42,43)44)31-5-3-7-33-34-8-4-6-32(26-17-29(40(45,46)47)20-30(18-26)41(48,49)50)38(34)53(37(31)33)36-19-27(21-51)35(15-23(36)2)24-9-11-52-12-10-24/h3-20H,1-2H3.
What are the key properties of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile has a molecular weight of 729.65 g/mol, XLogP of 12.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 138566333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).