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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

C43H47FO4S4 — CID 89136959

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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2c1F
InChIInChI=1S/C43H47FO4S4/c1-6-9-10-11-12-13-14-15-16-17-18-48-43(45)42-37(44)36-40(52-42)26(5)50-41(36)35-22-28-21-30-32(24-34(28)51-35)38(46-7-2)29-20-27-19-25(4)49-33(27)23-31(29)39(30)47-8-3/h19-24H,6-18H2,1-5H3
InChIKeyPHTDKFHJNOHHLG-UHFFFAOYSA-N
MW775.11 g/mol
LogP15.00
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)-3-fluoro-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 89136959) has the molecular formula C43H47FO4S4 and a molecular weight of 775.11 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)-3-fluoro-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
PubChem CID89136959
Molecular FormulaC43H47FO4S4
Molecular Weight775.11 g/mol
Exact Mass774.23
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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2c1F
InChIInChI=1S/C43H47FO4S4/c1-6-9-10-11-12-13-14-15-16-17-18-48-43(45)42-37(44)36-40(52-42)26(5)50-41(36)35-22-28-21-30-32(24-34(28)51-35)38(46-7-2)29-20-27-19-25(4)49-33(27)23-31(29)39(30)47-8-3/h19-24H,6-18H2,1-5H3
InChIKeyPHTDKFHJNOHHLG-UHFFFAOYSA-N
XLogP15.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.11
LogP ≤ 515.00
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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate with MolForge

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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)-3-fluoro-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 89136959) 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)-3-fluoro-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)-3-fluoro-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2c1F.
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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is PHTDKFHJNOHHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FO4S4/c1-6-9-10-11-12-13-14-15-16-17-18-48-43(45)42-37(44)36-40(52-42)26(5)50-41(36)35-22-28-21-30-32(24-34(28)51-35)38(46-7-2)29-20-27-19-25(4)49-33(27)23-31(29)39(30)47-8-3/h19-24H,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)-3-fluoro-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 775.11 g/mol, XLogP of 15.00, 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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 89136959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).