[4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol

C48H46O2S2 — CID 170244248

IUPAC[4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)c2cc(-c3cccs3)c(C(O)(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc2-c2cccs2)c1
InChIInChI=1S/C48H46O2S2/c1-29-15-30(2)20-37(19-29)47(49,38-21-31(3)16-32(4)22-38)43-27-42(46-12-10-14-52-46)44(28-41(43)45-11-9-13-51-45)48(50,39-23-33(5)17-34(6)24-39)40-25-35(7)18-36(8)26-40/h9-28,49-50H,1-8H3
InChIKeyDBSQIUQLDPQWMP-UHFFFAOYSA-N
MW719.03 g/mol
LogP12.18
Rot. Bonds8

About [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol

[4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol (PubChem CID 170244248) has the molecular formula C48H46O2S2 and a molecular weight of 719.03 g/mol. Its IUPAC name is [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name[4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol
PubChem CID170244248
Molecular FormulaC48H46O2S2
Molecular Weight719.03 g/mol
Exact Mass718.29
IUPAC Name[4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)c2cc(-c3cccs3)c(C(O)(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc2-c2cccs2)c1
InChIInChI=1S/C48H46O2S2/c1-29-15-30(2)20-37(19-29)47(49,38-21-31(3)16-32(4)22-38)43-27-42(46-12-10-14-52-46)44(28-41(43)45-11-9-13-51-45)48(50,39-23-33(5)17-34(6)24-39)40-25-35(7)18-36(8)26-40/h9-28,49-50H,1-8H3
InChIKeyDBSQIUQLDPQWMP-UHFFFAOYSA-N
XLogP12.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.03
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butyl-5-methylphenyl)thiophene
CID 70251318
1-(3,5-dimethylphenyl)-1-thiophen-2-ylethanol
CID 63220765
2-(3-bromo-2,5-dimethylphenyl)thiophene
CID 172709193
2-(2,4-dimethylphenyl)thiophene
CID 12781163
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
ethane;2-(3-methylphenyl)thiophene
CID 143181554
3-(3-ethyl-4-thiophen-2-ylphenyl)pentan-3-ol
CID 174386956
3,6-dithiophen-2-ylbenzene-1,2-diol
CID 122606222
2-chloro-4-methyl-6-thiophen-2-ylpyridine
CID 142254642
2-(3,5-ditert-butyl-2-methoxyphenyl)thiophene
CID 118119685
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 150937146
5-methyl-2,3-dithiophen-2-ylfuran
CID 13148574

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol?
The IUPAC name of [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol (CID 170244248) is [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol.
What is the SMILES notation for [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol?
The canonical SMILES for [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol is Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)c2cc(-c3cccs3)c(C(O)(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc2-c2cccs2)c1.
What is the InChIKey of [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol?
The InChIKey is DBSQIUQLDPQWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O2S2/c1-29-15-30(2)20-37(19-29)47(49,38-21-31(3)16-32(4)22-38)43-27-42(46-12-10-14-52-46)44(28-41(43)45-11-9-13-51-45)48(50,39-23-33(5)17-34(6)24-39)40-25-35(7)18-36(8)26-40/h9-28,49-50H,1-8H3.
What are the key properties of [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol?
[4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol has a molecular weight of 719.03 g/mol, XLogP of 12.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,5-dithiophen-2-ylphenyl]-bis(3,5-dimethylphenyl)methanol is sourced from PubChem (CID 170244248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).