4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C85H146O3S4 — CID 171424710

IUPAC4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1ccsc1-c1cc2c(s1)-c1sc(-c3sccc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2
InChIInChI=1S/C85H146O3S4/c1-11-15-19-23-27-31-33-37-41-45-55-73(53-43-39-35-29-25-21-17-13-3)67-86-76-59-63-89-82(76)79-65-75-81(91-79)84-78(88-85(75,61-57-71(9)51-47-49-69(5)6)62-58-72(10)52-48-50-70(7)8)66-80(92-84)83-77(60-64-90-83)87-68-74(54-44-40-36-30-26-22-18-14-4)56-46-42-38-34-32-28-24-20-16-12-2/h59-60,63-66,69-74H,11-58,61-62,67-68H2,1-10H3
InChIKeyHNQDWAYZOIQPSQ-UHFFFAOYSA-N
MW1344.37 g/mol
LogP31.68
Rot. Bonds62

About 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 171424710) has the molecular formula C85H146O3S4 and a molecular weight of 1344.37 g/mol. Its IUPAC name is 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

Compound Name4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
PubChem CID171424710
Molecular FormulaC85H146O3S4
Molecular Weight1344.37 g/mol
Exact Mass1343.02
IUPAC Name4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1ccsc1-c1cc2c(s1)-c1sc(-c3sccc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2
InChIInChI=1S/C85H146O3S4/c1-11-15-19-23-27-31-33-37-41-45-55-73(53-43-39-35-29-25-21-17-13-3)67-86-76-59-63-89-82(76)79-65-75-81(91-79)84-78(88-85(75,61-57-71(9)51-47-49-69(5)6)62-58-72(10)52-48-50-70(7)8)66-80(92-84)83-77(60-64-90-83)87-68-74(54-44-40-36-30-26-22-18-14-4)56-46-42-38-34-32-28-24-20-16-12-2/h59-60,63-66,69-74H,11-58,61-62,67-68H2,1-10H3
InChIKeyHNQDWAYZOIQPSQ-UHFFFAOYSA-N
XLogP31.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds62
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.37
LogP ≤ 531.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 167240020
4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122206735
14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one
CID 171050909
8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 118564047
14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene
CID 153406596
[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone
CID 155647592
3-(2-butyloctoxy)thiophene-2-carbaldehyde
CID 86706806
5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene
CID 142735268
[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-tributylstannane;4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole;4,7-dibromo-5,6-difluoro-2,1,3-benzoxadiazole;tributyl-(8,8-didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)stannane
CID 160896635
8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene
CID 144503797
7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 170225823
2,6,10-trimethyldocosane
CID 175986851

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The IUPAC name of 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 171424710) is 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.
What is the SMILES notation for 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The canonical SMILES for 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CCCCCCCCCCCCC(CCCCCCCCCC)COc1ccsc1-c1cc2c(s1)-c1sc(-c3sccc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2.
What is the InChIKey of 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The InChIKey is HNQDWAYZOIQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H146O3S4/c1-11-15-19-23-27-31-33-37-41-45-55-73(53-43-39-35-29-25-21-17-13-3)67-86-76-59-63-89-82(76)79-65-75-81(91-79)84-78(88-85(75,61-57-71(9)51-47-49-69(5)6)62-58-72(10)52-48-50-70(7)8)66-80(92-84)83-77(60-64-90-83)87-68-74(54-44-40-36-30-26-22-18-14-4)56-46-42-38-34-32-28-24-20-16-12-2/h59-60,63-66,69-74H,11-58,61-62,67-68H2,1-10H3.
What are the key properties of 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 1344.37 g/mol, XLogP of 31.68, 62 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 171424710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).