2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan

C42H36O10S4 — CID 101095512

IUPAC2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan
SMILESCOc1ccc(-c2oc(-c3ccc(OC)cc3OC)c3c2SC(=C2Sc4c(-c5ccc(OC)cc5OC)oc(-c5ccc(OC)cc5OC)c4S2)S3)c(OC)c1
InChIInChI=1S/C42H36O10S4/c1-43-21-9-13-25(29(17-21)47-5)33-37-38(34(51-33)26-14-10-22(44-2)18-30(26)48-6)54-41(53-37)42-55-39-35(27-15-11-23(45-3)19-31(27)49-7)52-36(40(39)56-42)28-16-12-24(46-4)20-32(28)50-8/h9-20H,1-8H3
InChIKeyUNWFSZAZVDRNHQ-UHFFFAOYSA-N
MW829.01 g/mol
LogP11.83
Rot. Bonds12

About 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan

2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan (PubChem CID 101095512) has the molecular formula C42H36O10S4 and a molecular weight of 829.01 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan.

Molecular Properties

Compound Name2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan
PubChem CID101095512
Molecular FormulaC42H36O10S4
Molecular Weight829.01 g/mol
Exact Mass828.12
IUPAC Name2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan
SMILESCOc1ccc(-c2oc(-c3ccc(OC)cc3OC)c3c2SC(=C2Sc4c(-c5ccc(OC)cc5OC)oc(-c5ccc(OC)cc5OC)c4S2)S3)c(OC)c1
InChIInChI=1S/C42H36O10S4/c1-43-21-9-13-25(29(17-21)47-5)33-37-38(34(51-33)26-14-10-22(44-2)18-30(26)48-6)54-41(53-37)42-55-39-35(27-15-11-23(45-3)19-31(27)49-7)52-36(40(39)56-42)28-16-12-24(46-4)20-32(28)50-8/h9-20H,1-8H3
InChIKeyUNWFSZAZVDRNHQ-UHFFFAOYSA-N
XLogP11.83
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.01
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan with MolForge

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Related Compounds

5-(2,4-dimethoxyphenyl)furan-2,3,4-tricarbonitrile
CID 102500191
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
3,5-bis(2,4-dimethoxyphenyl)-1,2-oxazole
CID 19586357
2-(2,4-dimethoxyphenyl)-3,5-dimethoxyphenol
CID 165177874
3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101342129
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
3-(2,4-dimethoxyphenyl)-2H-1,2-oxazol-5-one
CID 75359348
2-(2,4-dimethoxyphenyl)-5-methyl-1H-pyrrole
CID 82078942
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-ol
CID 116889764
3,5-ditert-butyl-2,6-bis(2,4-dimethoxyphenyl)phenol
CID 10435212

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan?
The IUPAC name of 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan (CID 101095512) is 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan.
What is the SMILES notation for 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan?
The canonical SMILES for 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan is COc1ccc(-c2oc(-c3ccc(OC)cc3OC)c3c2SC(=C2Sc4c(-c5ccc(OC)cc5OC)oc(-c5ccc(OC)cc5OC)c4S2)S3)c(OC)c1.
What is the InChIKey of 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan?
The InChIKey is UNWFSZAZVDRNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O10S4/c1-43-21-9-13-25(29(17-21)47-5)33-37-38(34(51-33)26-14-10-22(44-2)18-30(26)48-6)54-41(53-37)42-55-39-35(27-15-11-23(45-3)19-31(27)49-7)52-36(40(39)56-42)28-16-12-24(46-4)20-32(28)50-8/h9-20H,1-8H3.
What are the key properties of 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan?
2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan has a molecular weight of 829.01 g/mol, XLogP of 11.83, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan is sourced from PubChem (CID 101095512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).