3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol

C46H46O4S — CID 158669372

IUPAC3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
SMILESCC1(C)CC(C)(c2ccc(O)cc2)c2cc(O)ccc21.Cc1cc(C)cc(-c2cc(O)ccc2Sc2ccc(O)cc2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H26O2S.C18H20O2/c1-17-9-18(2)12-21(11-17)25-15-23(29)5-7-27(25)31-28-8-6-24(30)16-26(28)22-13-19(3)10-20(4)14-22;1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h5-16,29-30H,1-4H3;4-10,19-20H,11H2,1-3H3
InChIKeyIDTKZRLAHPMZSA-UHFFFAOYSA-N
MW694.94 g/mol
LogP11.90
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol

3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol (PubChem CID 158669372) has the molecular formula C46H46O4S and a molecular weight of 694.94 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
PubChem CID158669372
Molecular FormulaC46H46O4S
Molecular Weight694.94 g/mol
Exact Mass694.31
IUPAC Name3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
SMILESCC1(C)CC(C)(c2ccc(O)cc2)c2cc(O)ccc21.Cc1cc(C)cc(-c2cc(O)ccc2Sc2ccc(O)cc2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H26O2S.C18H20O2/c1-17-9-18(2)12-21(11-17)25-15-23(29)5-7-27(25)31-28-8-6-24(30)16-26(28)22-13-19(3)10-20(4)14-22;1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h5-16,29-30H,1-4H3;4-10,19-20H,11H2,1-3H3
InChIKeyIDTKZRLAHPMZSA-UHFFFAOYSA-N
XLogP11.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,3-trimethyl-3-(4-methylphenyl)-2H-inden-5-ol
CID 59962334
CID 159190476
CID 159190476
1-(4-methoxyphenyl)-1,3,3-trimethyl-2H-inden-5-ol
CID 142243705
1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol
CID 20706896
1,1,3-trimethyl-5-propan-2-yl-3-(4-propan-2-ylphenyl)-2H-indene
CID 139620878
1,1,3-trimethyl-5-(4-methylphenoxy)-3-[4-(4-methylphenoxy)phenyl]-2H-indene
CID 148646506
ethane;propane;1,1,3,3-tetramethyl-2H-inden-5-ol
CID 142016467
4-[(4R)-2,2,4,6-tetramethyl-3H-chromen-4-yl]phenol
CID 139203808
5-methoxy-3-(4-methoxyphenyl)-1,1,3-trimethyl-2H-indene
CID 624568
(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate
CID 7358912
3-(4-hydroxyphenyl)-1,1,3-trimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2H-inden-5-ol
CID 126486220
6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
CID 139711635

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
The IUPAC name of 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol (CID 158669372) is 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
The canonical SMILES for 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol is CC1(C)CC(C)(c2ccc(O)cc2)c2cc(O)ccc21.Cc1cc(C)cc(-c2cc(O)ccc2Sc2ccc(O)cc2-c2cc(C)cc(C)c2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
The InChIKey is IDTKZRLAHPMZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2S.C18H20O2/c1-17-9-18(2)12-21(11-17)25-15-23(29)5-7-27(25)31-28-8-6-24(30)16-26(28)22-13-19(3)10-20(4)14-22;1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h5-16,29-30H,1-4H3;4-10,19-20H,11H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol has a molecular weight of 694.94 g/mol, XLogP of 11.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol is sourced from PubChem (CID 158669372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).