3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene

C43H64O4S2 — CID 59946730

IUPAC3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene
SMILESCCCCCCCCCCCCOCOc1c(Cc2sc3ccccc3c2OCOCCCCCCCCCCCC)sc2ccccc12
InChIInChI=1S/C43H64O4S2/c1-3-5-7-9-11-13-15-17-19-25-31-44-34-46-42-36-27-21-23-29-38(36)48-40(42)33-41-43(37-28-22-24-30-39(37)49-41)47-35-45-32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30H,3-20,25-26,31-35H2,1-2H3
InChIKeyVXFBMKRFBCVIMM-UHFFFAOYSA-N
MW709.12 g/mol
LogP14.25
Rot. Bonds30

About 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene

3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene (PubChem CID 59946730) has the molecular formula C43H64O4S2 and a molecular weight of 709.12 g/mol. Its IUPAC name is 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene
PubChem CID59946730
Molecular FormulaC43H64O4S2
Molecular Weight709.12 g/mol
Exact Mass708.42
IUPAC Name3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene
SMILESCCCCCCCCCCCCOCOc1c(Cc2sc3ccccc3c2OCOCCCCCCCCCCCC)sc2ccccc12
InChIInChI=1S/C43H64O4S2/c1-3-5-7-9-11-13-15-17-19-25-31-44-34-46-42-36-27-21-23-29-38(36)48-40(42)33-41-43(37-28-22-24-30-39(37)49-41)47-35-45-32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30H,3-20,25-26,31-35H2,1-2H3
InChIKeyVXFBMKRFBCVIMM-UHFFFAOYSA-N
XLogP14.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.12
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexatriacontoxymethoxybenzene
CID 21131247
nonoxymethoxybenzene
CID 151123684
N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450074
9,10-dioctoxyanthracene
CID 21304201
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
CID 122378123
1,4-didodecoxynaphthalene
CID 21304164
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
2-dodecoxyethoxybenzene
CID 67831231
anthracene;dibenzothiophene;nonadecane
CID 87963246
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene?
The IUPAC name of 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene (CID 59946730) is 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene.
What is the SMILES notation for 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene?
The canonical SMILES for 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene is CCCCCCCCCCCCOCOc1c(Cc2sc3ccccc3c2OCOCCCCCCCCCCCC)sc2ccccc12.
What is the InChIKey of 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene?
The InChIKey is VXFBMKRFBCVIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O4S2/c1-3-5-7-9-11-13-15-17-19-25-31-44-34-46-42-36-27-21-23-29-38(36)48-40(42)33-41-43(37-28-22-24-30-39(37)49-41)47-35-45-32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30H,3-20,25-26,31-35H2,1-2H3.
What are the key properties of 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene?
3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene has a molecular weight of 709.12 g/mol, XLogP of 14.25, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene is sourced from PubChem (CID 59946730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).