2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione

C59H54F4N4O13S2 — CID 170541429

IUPAC2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCOCCOCCOCCOCCC1(CCOCCOCCOCCOC)Oc2cc(C)sc2-c2sc(-c3c4ncc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc4c(C)c4ncc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc34)cc21
InChIInChI=1S/C59H54F4N4O13S2/c1-31-21-46-58(81-31)57-41(59(80-46,5-7-74-13-15-78-19-17-76-11-9-72-3)6-8-75-14-16-79-20-18-77-12-10-73-4)28-47(82-57)48-51-50(66-33(30-65-51)22-39-53(68)35-24-42(60)43(61)25-36(35)54(39)69)32(2)49-52(48)67-34(29-64-49)23-40-55(70)37-26-44(62)45(63)27-38(37)56(40)71/h21-30H,5-20H2,1-4H3
InChIKeyDOTJCSWJYYJVIO-UHFFFAOYSA-N
MW1167.22 g/mol
LogP9.89
Rot. Bonds27

About 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 170541429) has the molecular formula C59H54F4N4O13S2 and a molecular weight of 1167.22 g/mol. Its IUPAC name is 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID170541429
Molecular FormulaC59H54F4N4O13S2
Molecular Weight1167.22 g/mol
Exact Mass1166.31
IUPAC Name2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCOCCOCCOCCOCCC1(CCOCCOCCOCCOC)Oc2cc(C)sc2-c2sc(-c3c4ncc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc4c(C)c4ncc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc34)cc21
InChIInChI=1S/C59H54F4N4O13S2/c1-31-21-46-58(81-31)57-41(59(80-46,5-7-74-13-15-78-19-17-76-11-9-72-3)6-8-75-14-16-79-20-18-77-12-10-73-4)28-47(82-57)48-51-50(66-33(30-65-51)22-39-53(68)35-24-42(60)43(61)25-36(35)54(39)69)32(2)49-52(48)67-34(29-64-49)23-40-55(70)37-26-44(62)45(63)27-38(37)56(40)71/h21-30H,5-20H2,1-4H3
InChIKeyDOTJCSWJYYJVIO-UHFFFAOYSA-N
XLogP9.89
TPSA202.91 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.22
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione with MolForge

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Related Compounds

2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 166973687
4,7-bis(4-bromo-8,8-didodecyl-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-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(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)-5,6-difluoro-2,1,3-benzothiadiazole
CID 162060465
2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione
CID 175478715
2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 165068906
CID 164759348
CID 164759348
2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 165026385
4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen
CID 158090005
2-[5-[3-[2-(2-methoxyethoxy)ethyl]-5-[3-[2-(2-methoxyethoxy)ethyl]-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]-5-[3-[2-(2-methoxyethoxy)ethyl]-5-[3-[2-(2-methoxyethoxy)ethyl]-5-methylthiophen-2-yl]thiophen-2-yl]-1,3-thiazole
CID 59297203
4,7-bis(4-bromo-8,8-dimethyl-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-benzothiadiazole
CID 138625560
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500720
tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate
CID 167050475
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
CID 59145812

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 170541429) is 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione is COCCOCCOCCOCCC1(CCOCCOCCOCCOC)Oc2cc(C)sc2-c2sc(-c3c4ncc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc4c(C)c4ncc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc34)cc21.
What is the InChIKey of 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is DOTJCSWJYYJVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54F4N4O13S2/c1-31-21-46-58(81-31)57-41(59(80-46,5-7-74-13-15-78-19-17-76-11-9-72-3)6-8-75-14-16-79-20-18-77-12-10-73-4)28-47(82-57)48-51-50(66-33(30-65-51)22-39-53(68)35-24-42(60)43(61)25-36(35)54(39)69)32(2)49-52(48)67-34(29-64-49)23-40-55(70)37-26-44(62)45(63)27-38(37)56(40)71/h21-30H,5-20H2,1-4H3.
What are the key properties of 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 1167.22 g/mol, XLogP of 9.89, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[8,8-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 170541429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).