2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

C82H100N2O4S8 — CID 134530768

IUPAC2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCCCc1cc(C=C2C(=O)CC(C)(C)CC2=O)sc1-c1ccc(-c2sc(-c3nc4cc5nc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(C=C9C(=O)CC(C)(C)CC9=O)cc8CCCCCCCC)s7)s6)sc5cc4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C82H100N2O4S8/c1-9-13-17-21-25-29-33-53-41-57(45-59-63(85)49-81(5,6)50-64(59)86)89-75(53)67-37-39-69(91-67)77-55(35-31-27-23-19-15-11-3)43-73(93-77)79-83-61-47-62-72(48-71(61)95-79)96-80(84-62)74-44-56(36-32-28-24-20-16-12-4)78(94-74)70-40-38-68(92-70)76-54(34-30-26-22-18-14-10-2)42-58(90-76)46-60-65(87)51-82(7,8)52-66(60)88/h37-48H,9-36,49-52H2,1-8H3
InChIKeyBVKDMCVNCKXRJU-UHFFFAOYSA-N
MW1434.25 g/mol
LogP27.57
Rot. Bonds36

About 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 134530768) has the molecular formula C82H100N2O4S8 and a molecular weight of 1434.25 g/mol. Its IUPAC name is 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID134530768
Molecular FormulaC82H100N2O4S8
Molecular Weight1434.25 g/mol
Exact Mass1432.54
IUPAC Name2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCCCc1cc(C=C2C(=O)CC(C)(C)CC2=O)sc1-c1ccc(-c2sc(-c3nc4cc5nc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(C=C9C(=O)CC(C)(C)CC9=O)cc8CCCCCCCC)s7)s6)sc5cc4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C82H100N2O4S8/c1-9-13-17-21-25-29-33-53-41-57(45-59-63(85)49-81(5,6)50-64(59)86)89-75(53)67-37-39-69(91-67)77-55(35-31-27-23-19-15-11-3)43-73(93-77)79-83-61-47-62-72(48-71(61)95-79)96-80(84-62)74-44-56(36-32-28-24-20-16-12-4)78(94-74)70-40-38-68(92-70)76-54(34-30-26-22-18-14-10-2)42-58(90-76)46-60-65(87)51-82(7,8)52-66(60)88/h37-48H,9-36,49-52H2,1-8H3
InChIKeyBVKDMCVNCKXRJU-UHFFFAOYSA-N
XLogP27.57
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.25
LogP ≤ 527.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

5-[5-[5-[2-[5-[5-(5-isocyano-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbonitrile
CID 140874359
(5Z)-3-heptyl-5-[[5-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-3-heptyl-5-[[5-[5-[2-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-octyl-5-[5-[3-octyl-5-[2-[4-octyl-5-[5-[3-octyl-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 161076592
(5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90162980
2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 149398148
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
CID 101094736
(5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 177453759
(5Z)-3-ethyl-5-[[5-[5-[5-[10-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132509166
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium
CID 149053238

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 134530768) is 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is CCCCCCCCc1cc(C=C2C(=O)CC(C)(C)CC2=O)sc1-c1ccc(-c2sc(-c3nc4cc5nc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(C=C9C(=O)CC(C)(C)CC9=O)cc8CCCCCCCC)s7)s6)sc5cc4s3)cc2CCCCCCCC)s1.
What is the InChIKey of 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is BVKDMCVNCKXRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H100N2O4S8/c1-9-13-17-21-25-29-33-53-41-57(45-59-63(85)49-81(5,6)50-64(59)86)89-75(53)67-37-39-69(91-67)77-55(35-31-27-23-19-15-11-3)43-73(93-77)79-83-61-47-62-72(48-71(61)95-79)96-80(84-62)74-44-56(36-32-28-24-20-16-12-4)78(94-74)70-40-38-68(92-70)76-54(34-30-26-22-18-14-10-2)42-58(90-76)46-60-65(87)51-82(7,8)52-66(60)88/h37-48H,9-36,49-52H2,1-8H3.
What are the key properties of 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 1434.25 g/mol, XLogP of 27.57, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 134530768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).