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

C58H79FO3S4 — CID 89136886

IUPAC2,12-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
SMILESCCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(OCCCCCCCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C58H79FO3S4/c1-6-9-12-15-18-20-22-24-27-29-32-60-54-45-36-43-35-41(4)63-49(43)39-47(45)55(61-33-30-28-25-23-21-19-16-13-10-7-2)46-37-44-38-51(65-50(44)40-48(46)54)57-52-53(59)58(66-56(52)42(5)64-57)62-34-31-26-17-14-11-8-3/h35-40H,6-34H2,1-5H3
InChIKeyNQZJQKXEMKGDNI-UHFFFAOYSA-N
MW971.53 g/mol
LogP21.46
Rot. Bonds33

About 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

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 (PubChem CID 89136886) has the molecular formula C58H79FO3S4 and a molecular weight of 971.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,12-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
PubChem CID89136886
Molecular FormulaC58H79FO3S4
Molecular Weight971.53 g/mol
Exact Mass970.49
IUPAC Name2,12-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
SMILESCCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(OCCCCCCCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C58H79FO3S4/c1-6-9-12-15-18-20-22-24-27-29-32-60-54-45-36-43-35-41(4)63-49(43)39-47(45)55(61-33-30-28-25-23-21-19-16-13-10-7-2)46-37-44-38-51(65-50(44)40-48(46)54)57-52-53(59)58(66-56(52)42(5)64-57)62-34-31-26-17-14-11-8-3/h35-40H,6-34H2,1-5H3
InChIKeyNQZJQKXEMKGDNI-UHFFFAOYSA-N
XLogP21.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.53
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
CID 89136949
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
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
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
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
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
2-(3-dodecoxy-4-fluoro-5-methylthiophen-2-yl)-4-fluoro-3,5-dimethylthiophene
CID 58434911
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
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(OCCCCCCCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12.
What is the InChIKey of 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?
The InChIKey is NQZJQKXEMKGDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H79FO3S4/c1-6-9-12-15-18-20-22-24-27-29-32-60-54-45-36-43-35-41(4)63-49(43)39-47(45)55(61-33-30-28-25-23-21-19-16-13-10-7-2)46-37-44-38-51(65-50(44)40-48(46)54)57-52-53(59)58(66-56(52)42(5)64-57)62-34-31-26-17-14-11-8-3/h35-40H,6-34H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 971.53 g/mol, XLogP of 21.46, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89136886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).