4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one

C55H66O3S6 — CID 118459265

IUPAC4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
SMILESCCCCCCCCCCC(CCCCC)C(=O)c1cc2c(C)sc(-c3ccc(C4=c5c(c6sc(C)cc6c6cc(OCCCCCCCC)sc56)=C(c5ccc(C)s5)C4=O)s3)c2s1
InChIInChI=1S/C55H66O3S6/c1-7-10-13-15-17-18-19-22-25-37(24-21-12-9-3)50(56)44-32-38-36(6)61-55(54(38)63-44)43-29-28-42(62-43)47-49-48(46(51(47)57)41-27-26-34(4)59-41)52-39(31-35(5)60-52)40-33-45(64-53(40)49)58-30-23-20-16-14-11-8-2/h26-29,31-33,37H,7-25,30H2,1-6H3
InChIKeyDLLRUFSNDGKODM-UHFFFAOYSA-N
MW967.53 g/mol
LogP17.74
Rot. Bonds26

About 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one

4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one (PubChem CID 118459265) has the molecular formula C55H66O3S6 and a molecular weight of 967.53 g/mol. Its IUPAC name is 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one.

Molecular Properties

Compound Name4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
PubChem CID118459265
Molecular FormulaC55H66O3S6
Molecular Weight967.53 g/mol
Exact Mass966.33
IUPAC Name4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
SMILESCCCCCCCCCCC(CCCCC)C(=O)c1cc2c(C)sc(-c3ccc(C4=c5c(c6sc(C)cc6c6cc(OCCCCCCCC)sc56)=C(c5ccc(C)s5)C4=O)s3)c2s1
InChIInChI=1S/C55H66O3S6/c1-7-10-13-15-17-18-19-22-25-37(24-21-12-9-3)50(56)44-32-38-36(6)61-55(54(38)63-44)43-29-28-42(62-43)47-49-48(46(51(47)57)41-27-26-34(4)59-41)52-39(31-35(5)60-52)40-33-45(64-53(40)49)58-30-23-20-16-14-11-8-2/h26-29,31-33,37H,7-25,30H2,1-6H3
InChIKeyDLLRUFSNDGKODM-UHFFFAOYSA-N
XLogP17.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.53
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one with MolForge

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Related Compounds

5-(2-hexyldecyl)-1-methyl-3-[5-[4-methyl-15-(5-methylthiophen-2-yl)-9-octoxy-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 118473786
13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
CID 118459262
[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
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
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
2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one
CID 153288782
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
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione
CID 118490825
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 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
CID 158942578
2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione
CID 141353771

Frequently Asked Questions

What is the IUPAC name of 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?
The IUPAC name of 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one (CID 118459265) is 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one.
What is the SMILES notation for 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?
The canonical SMILES for 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one is CCCCCCCCCCC(CCCCC)C(=O)c1cc2c(C)sc(-c3ccc(C4=c5c(c6sc(C)cc6c6cc(OCCCCCCCC)sc56)=C(c5ccc(C)s5)C4=O)s3)c2s1.
What is the InChIKey of 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?
The InChIKey is DLLRUFSNDGKODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66O3S6/c1-7-10-13-15-17-18-19-22-25-37(24-21-12-9-3)50(56)44-32-38-36(6)61-55(54(38)63-44)43-29-28-42(62-43)47-49-48(46(51(47)57)41-27-26-34(4)59-41)52-39(31-35(5)60-52)40-33-45(64-53(40)49)58-30-23-20-16-14-11-8-2/h26-29,31-33,37H,7-25,30H2,1-6H3.
What are the key properties of 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?
4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one has a molecular weight of 967.53 g/mol, XLogP of 17.74, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one is sourced from PubChem (CID 118459265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).