2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol

C40H42N2OS — CID 176796259

IUPAC2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc(-c2cc(-c3ccccn3)cc3c2sc2ccccc23)c1
InChIInChI=1S/C40H42N2OS/c1-38(2,3)25-20-29(36(43)31(21-25)40(7,8)9)33-22-26(39(4,5)6)23-34(42-33)30-19-24(32-15-12-13-17-41-32)18-28-27-14-10-11-16-35(27)44-37(28)30/h10-23,43H,1-9H3
InChIKeyMGQMEIJSVAVBJH-UHFFFAOYSA-N
MW598.86 g/mol
LogP11.44
Rot. Bonds3

About 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol

2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol (PubChem CID 176796259) has the molecular formula C40H42N2OS and a molecular weight of 598.86 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol
PubChem CID176796259
Molecular FormulaC40H42N2OS
Molecular Weight598.86 g/mol
Exact Mass598.30
IUPAC Name2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc(-c2cc(-c3ccccn3)cc3c2sc2ccccc23)c1
InChIInChI=1S/C40H42N2OS/c1-38(2,3)25-20-29(36(43)31(21-25)40(7,8)9)33-22-26(39(4,5)6)23-34(42-33)30-19-24(32-15-12-13-17-41-32)18-28-27-14-10-11-16-35(27)44-37(28)30/h10-23,43H,1-9H3
InChIKeyMGQMEIJSVAVBJH-UHFFFAOYSA-N
XLogP11.44
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231
2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol
CID 164772037
3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline
CID 140916405
2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-4-methyl-6-pyridin-2-ylphenol
CID 145474640
2,4-ditert-butyl-6-[6-(2-fluorophenyl)-2-pyridinyl]phenol
CID 136790275
2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 164742018
2,4-ditert-butyl-6-[7-(3-tert-butyl-5-pyridin-2-ylphenyl)-3-(2,6-diphenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864089
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661
2,4-ditert-butyl-6-[3-(2,6-diphenylphenyl)-7-(3-phenyl-5-pyridin-2-ylphenyl)imidazo[4,5-b]pyridin-2-yl]phenol
CID 140865223
24-tert-butyl-19-pyridin-2-yl-4-thia-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 164803412
2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol
CID 153280498
2,4-ditert-butyl-6-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2-phenylphenyl)imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864573

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol (CID 176796259) is 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc(-c2cc(-c3ccccn3)cc3c2sc2ccccc23)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol?
The InChIKey is MGQMEIJSVAVBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2OS/c1-38(2,3)25-20-29(36(43)31(21-25)40(7,8)9)33-22-26(39(4,5)6)23-34(42-33)30-19-24(32-15-12-13-17-41-32)18-28-27-14-10-11-16-35(27)44-37(28)30/h10-23,43H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol?
2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol has a molecular weight of 598.86 g/mol, XLogP of 11.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol is sourced from PubChem (CID 176796259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).