dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate

C46H62O4S4 — CID 70565692

IUPACdimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCc1cc2sc(-c3cc(C(=O)OC)c(-c4cc5sc(CCCCCCCCCCCC)cc5s4)cc3C(=O)OC)cc2s1
InChIInChI=1S/C46H62O4S4/c1-5-7-9-11-13-15-17-19-21-23-25-33-27-41-43(51-33)31-39(53-41)35-29-38(46(48)50-4)36(30-37(35)45(47)49-3)40-32-44-42(54-40)28-34(52-44)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3
InChIKeyZTDIBTGBWLXSDP-UHFFFAOYSA-N
MW807.27 g/mol
LogP16.07
Rot. Bonds26

About dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate

dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate (PubChem CID 70565692) has the molecular formula C46H62O4S4 and a molecular weight of 807.27 g/mol. Its IUPAC name is dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate
PubChem CID70565692
Molecular FormulaC46H62O4S4
Molecular Weight807.27 g/mol
Exact Mass806.35
IUPAC Namedimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCc1cc2sc(-c3cc(C(=O)OC)c(-c4cc5sc(CCCCCCCCCCCC)cc5s4)cc3C(=O)OC)cc2s1
InChIInChI=1S/C46H62O4S4/c1-5-7-9-11-13-15-17-19-21-23-25-33-27-41-43(51-33)31-39(53-41)35-29-38(46(48)50-4)36(30-37(35)45(47)49-3)40-32-44-42(54-40)28-34(52-44)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3
InChIKeyZTDIBTGBWLXSDP-UHFFFAOYSA-N
XLogP16.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.27
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine
CID 70491130
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
5-ethynyl-2-pentylthieno[3,2-b]thiophene
CID 141472920
5-ethenyl-2-hexylthieno[3,2-b]thiophene
CID 141281764
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate
CID 69461936
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate (CID 70565692) is dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate is CCCCCCCCCCCCc1cc2sc(-c3cc(C(=O)OC)c(-c4cc5sc(CCCCCCCCCCCC)cc5s4)cc3C(=O)OC)cc2s1.
What is the InChIKey of dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate?
The InChIKey is ZTDIBTGBWLXSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O4S4/c1-5-7-9-11-13-15-17-19-21-23-25-33-27-41-43(51-33)31-39(53-41)35-29-38(46(48)50-4)36(30-37(35)45(47)49-3)40-32-44-42(54-40)28-34(52-44)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3.
What are the key properties of dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate?
dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate has a molecular weight of 807.27 g/mol, XLogP of 16.07, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 70565692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).