2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol

C45H40F3N3OS — CID 140906040

IUPAC2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(C(F)(F)F)cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H40F3N3OS/c1-43(2,3)29-24-35(41(52)36(25-29)44(4,5)6)42-50-40-34(21-14-22-39(40)53-42)38-27-30(45(46,47)48)26-37(49-38)28-15-13-20-33(23-28)51(31-16-9-7-10-17-31)32-18-11-8-12-19-32/h7-27,52H,1-6H3
InChIKeyUGTWSKORCYBVSL-UHFFFAOYSA-N
MW727.90 g/mol
LogP13.48
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 140906040) has the molecular formula C45H40F3N3OS and a molecular weight of 727.90 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol
PubChem CID140906040
Molecular FormulaC45H40F3N3OS
Molecular Weight727.90 g/mol
Exact Mass727.28
IUPAC Name2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(C(F)(F)F)cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H40F3N3OS/c1-43(2,3)29-24-35(41(52)36(25-29)44(4,5)6)42-50-40-34(21-14-22-39(40)53-42)38-27-30(45(46,47)48)26-37(49-38)28-15-13-20-33(23-28)51(31-16-9-7-10-17-31)32-18-11-8-12-19-32/h7-27,52H,1-6H3
InChIKeyUGTWSKORCYBVSL-UHFFFAOYSA-N
XLogP13.48
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.90
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-Benzothiazol-2-yl-2-(4-hydroxyphenyl)butan-2-yl]phenol
CID 234772
3-(Benzo[D]thiazol-2-YL)-[1,1'-biphenyl]-4-OL
CID 135977741
2-(1,3-Benzothiazol-2-yl)-6-tert-butyl-4-methylphenol
CID 136650090
2-(Benzo[D]thiazol-2-YL)-4-(trifluoromethyl)phenol
CID 135553198
2-(Benzo[d]thiazol-2-yl)-4-(4-fluorophenyl)phenol
CID 135981534
2-[6-Butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
CID 138712139
2-[6-(4-Fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol
CID 138712149
2-[[2-[6-(4-Fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
CID 138712151
2-[6-(4-Fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol
CID 138712285
2-Tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
CID 138712287
2-[[2-(6-Butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 138712342
2-[6-Tert-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
CID 141679322

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol (CID 140906040) is 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(C(F)(F)F)cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3s2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is UGTWSKORCYBVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F3N3OS/c1-43(2,3)29-24-35(41(52)36(25-29)44(4,5)6)42-50-40-34(21-14-22-39(40)53-42)38-27-30(45(46,47)48)26-37(49-38)28-15-13-20-33(23-28)51(31-16-9-7-10-17-31)32-18-11-8-12-19-32/h7-27,52H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 727.90 g/mol, XLogP of 13.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 140906040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).