dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate

C43H48O4S4 — CID 89136882

IUPACdodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc2c(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)sc(C)c2s1
InChIInChI=1S/C43H48O4S4/c1-6-9-10-11-12-13-14-15-16-17-18-47-43(44)38-25-34-41(51-38)27(5)49-42(34)37-22-29-21-31-33(24-36(29)50-37)39(45-7-2)30-20-28-19-26(4)48-35(28)23-32(30)40(31)46-8-3/h19-25H,6-18H2,1-5H3
InChIKeyINXWAFYHSKRBSW-UHFFFAOYSA-N
MW757.12 g/mol
LogP14.86
Rot. Bonds17

About dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate

dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 89136882) has the molecular formula C43H48O4S4 and a molecular weight of 757.12 g/mol. Its IUPAC name is dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Namedodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
PubChem CID89136882
Molecular FormulaC43H48O4S4
Molecular Weight757.12 g/mol
Exact Mass756.24
IUPAC Namedodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc2c(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)sc(C)c2s1
InChIInChI=1S/C43H48O4S4/c1-6-9-10-11-12-13-14-15-16-17-18-47-43(44)38-25-34-41(51-38)27(5)49-42(34)37-22-29-21-31-33(24-36(29)50-37)39(45-7-2)30-20-28-19-26(4)48-35(28)23-32(30)40(31)46-8-3/h19-25H,6-18H2,1-5H3
InChIKeyINXWAFYHSKRBSW-UHFFFAOYSA-N
XLogP14.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.12
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate with MolForge

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Related Compounds

dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136921
octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957869
octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136926
2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
CID 58568475
ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 70957956
2,12-diethoxy-7-(3-fluoro-6-methyl-2-octoxythieno[2,3-c]thiophen-4-yl)-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene;7-(2-dodecoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene;7-(2-dodecoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene;7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene;7-(3-fluoro-6-methyl-2-octoxythieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
CID 158868799
2,12-didodecoxy-7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
CID 89136957
2,12-didodecoxy-7-(3-fluoro-6-methyl-2-octoxythieno[2,3-c]thiophen-4-yl)-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
CID 89136886
7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
CID 58568463
decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
CID 102163026
[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone
CID 58568484
octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 89136882) is dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1cc2c(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)sc(C)c2s1.
What is the InChIKey of dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is INXWAFYHSKRBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48O4S4/c1-6-9-10-11-12-13-14-15-16-17-18-47-43(44)38-25-34-41(51-38)27(5)49-42(34)37-22-29-21-31-33(24-36(29)50-37)39(45-7-2)30-20-28-19-26(4)48-35(28)23-32(30)40(31)46-8-3/h19-25H,6-18H2,1-5H3.
What are the key properties of dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 757.12 g/mol, XLogP of 14.86, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 89136882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).