4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide

C84H141NO4S5 — CID 121356612

IUPAC4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN1c2cc(C)sc2-c2sc(-c3cc4c(OCC(CCCCCC)CCCCCCCC)c5sc(C)cc5c(OCC(CCCCCC)CCCCCCCC)c4s3)cc2S1(=O)=O
InChIInChI=1S/C84H141NO4S5/c1-9-15-21-27-31-33-35-37-38-40-42-44-48-52-56-70(55-51-47-43-41-39-36-34-32-28-22-16-10-2)65-85-75-62-69(8)91-83(75)84-78(94(85,86)87)64-77(93-84)76-63-74-80(89-67-72(58-50-26-20-14-6)60-54-46-30-24-18-12-4)81-73(61-68(7)90-81)79(82(74)92-76)88-66-71(57-49-25-19-13-5)59-53-45-29-23-17-11-3/h61-64,70-72H,9-60,65-67H2,1-8H3
InChIKeyFIOAYISUSYRAOY-UHFFFAOYSA-N
MW1389.39 g/mol
LogP30.71
Rot. Bonds61

About 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide

4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide (PubChem CID 121356612) has the molecular formula C84H141NO4S5 and a molecular weight of 1389.39 g/mol. Its IUPAC name is 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide.

Molecular Properties

Compound Name4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
PubChem CID121356612
Molecular FormulaC84H141NO4S5
Molecular Weight1389.39 g/mol
Exact Mass1387.95
IUPAC Name4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN1c2cc(C)sc2-c2sc(-c3cc4c(OCC(CCCCCC)CCCCCCCC)c5sc(C)cc5c(OCC(CCCCCC)CCCCCCCC)c4s3)cc2S1(=O)=O
InChIInChI=1S/C84H141NO4S5/c1-9-15-21-27-31-33-35-37-38-40-42-44-48-52-56-70(55-51-47-43-41-39-36-34-32-28-22-16-10-2)65-85-75-62-69(8)91-83(75)84-78(94(85,86)87)64-77(93-84)76-63-74-80(89-67-72(58-50-26-20-14-6)60-54-46-30-24-18-12-4)81-73(61-68(7)90-81)79(82(74)92-76)88-66-71(57-49-25-19-13-5)59-53-45-29-23-17-11-3/h61-64,70-72H,9-60,65-67H2,1-8H3
InChIKeyFIOAYISUSYRAOY-UHFFFAOYSA-N
XLogP30.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds61
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.39
LogP ≤ 530.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide with MolForge

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Related Compounds

8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 121360332
2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 158885345
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329
3-[10-[1-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 90361954
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
2-[2-[2-[5-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-[2-(decylsulfamoyl)ethyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-5-methylthiophen-3-yl]-N-decylethanesulfonamide;2-[2-[2-[5-[5-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-[2-(decylsulfamoyl)ethyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-5-methylthiophen-3-yl]-N-decylethanesulfonamide;2-[2-[5-[5-[10-[5-[2-[5-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-[2-(octylsulfamoyl)ethyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophen-3-yl]-N-octylethanesulfonamide
CID 162155673
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
4-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-8-(2-ethylhexyl)-12-methyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 118566243
7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 121370073
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

Frequently Asked Questions

What is the IUPAC name of 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The IUPAC name of 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide (CID 121356612) is 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide.
What is the SMILES notation for 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The canonical SMILES for 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN1c2cc(C)sc2-c2sc(-c3cc4c(OCC(CCCCCC)CCCCCCCC)c5sc(C)cc5c(OCC(CCCCCC)CCCCCCCC)c4s3)cc2S1(=O)=O.
What is the InChIKey of 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The InChIKey is FIOAYISUSYRAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H141NO4S5/c1-9-15-21-27-31-33-35-37-38-40-42-44-48-52-56-70(55-51-47-43-41-39-36-34-32-28-22-16-10-2)65-85-75-62-69(8)91-83(75)84-78(94(85,86)87)64-77(93-84)76-63-74-80(89-67-72(58-50-26-20-14-6)60-54-46-30-24-18-12-4)81-73(61-68(7)90-81)79(82(74)92-76)88-66-71(57-49-25-19-13-5)59-53-45-29-23-17-11-3/h61-64,70-72H,9-60,65-67H2,1-8H3.
What are the key properties of 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide has a molecular weight of 1389.39 g/mol, XLogP of 30.71, 61 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide is sourced from PubChem (CID 121356612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).