2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol

C43H41NO2S2 — CID 170668282

IUPAC2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol
SMILESCc1cc(-c2sc3ccccc3c2-c2cccc(-c3c(-c4cc(O)c(C(C)(C)C)cc4C)sc4ccccc34)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C43H41NO2S2/c1-24-20-29(39(46)31(21-24)43(6,7)8)41-38(27-15-10-12-19-36(27)48-41)33-17-13-16-32(44-33)37-26-14-9-11-18-35(26)47-40(37)28-23-34(45)30(22-25(28)2)42(3,4)5/h9-23,45-46H,1-8H3
InChIKeyDGOXMYLYUCHLRU-UHFFFAOYSA-N
MW667.94 g/mol
LogP12.80
Rot. Bonds4

About 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol

2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol (PubChem CID 170668282) has the molecular formula C43H41NO2S2 and a molecular weight of 667.94 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol
PubChem CID170668282
Molecular FormulaC43H41NO2S2
Molecular Weight667.94 g/mol
Exact Mass667.26
IUPAC Name2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol
SMILESCc1cc(-c2sc3ccccc3c2-c2cccc(-c3c(-c4cc(O)c(C(C)(C)C)cc4C)sc4ccccc34)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C43H41NO2S2/c1-24-20-29(39(46)31(21-24)43(6,7)8)41-38(27-15-10-12-19-36(27)48-41)33-17-13-16-32(44-33)37-26-14-9-11-18-35(26)47-40(37)28-23-34(45)30(22-25(28)2)42(3,4)5/h9-23,45-46H,1-8H3
InChIKeyDGOXMYLYUCHLRU-UHFFFAOYSA-N
XLogP12.80
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.94
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol;hafnium
CID 170668281
2-tert-butyl-6-[3-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-phenylindol-3-yl]-2-pyridinyl]-1-phenylindol-2-yl]-4-methylphenol
CID 154622756
2-tert-butyl-6-[3-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-ethylindol-3-yl]-2-pyridinyl]-1-ethylindol-2-yl]-4-methylphenol
CID 154622742
2-tert-butyl-6-[3-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-propylindol-3-yl]-2-pyridinyl]-1-propylindol-2-yl]-4-methylphenol;carbanide;hafnium
CID 154622745
2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
CID 59104933
2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium
CID 170668312
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
4-methyl-2-(6-naphthalen-1-yl-2-pyridinyl)-6-(2-phenylpropan-2-yl)phenol
CID 136790278
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2,6-di(dibenzothiophen-4-yl)-4-methylphenol
CID 67087347
2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol
CID 176796259

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol (CID 170668282) is 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol is Cc1cc(-c2sc3ccccc3c2-c2cccc(-c3c(-c4cc(O)c(C(C)(C)C)cc4C)sc4ccccc34)n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol?
The InChIKey is DGOXMYLYUCHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41NO2S2/c1-24-20-29(39(46)31(21-24)43(6,7)8)41-38(27-15-10-12-19-36(27)48-41)33-17-13-16-32(44-33)37-26-14-9-11-18-35(26)47-40(37)28-23-34(45)30(22-25(28)2)42(3,4)5/h9-23,45-46H,1-8H3.
What are the key properties of 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol?
2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol has a molecular weight of 667.94 g/mol, XLogP of 12.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-[6-[2-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]-2-pyridinyl]-1-benzothiophen-2-yl]-4-methylphenol is sourced from PubChem (CID 170668282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).