(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione

C31H14F4O4S2 — CID 164993377

IUPAC(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione
SMILESCC1(C)c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc21
InChIInChI=1S/C31H14F4O4S2/c1-31(2)19-9-13(7-17-15-3-11(32)5-21(34)23(15)27(38)25(17)36)40-29(19)30-20(31)10-14(41-30)8-18-16-4-12(33)6-22(35)24(16)28(39)26(18)37/h3-10H,1-2H3/b17-7-,18-8-
InChIKeyLMEIULFCXWBAPD-MZAUSLISSA-N
MW590.58 g/mol
LogP7.28
Rot. Bonds2

About (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione

(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione (PubChem CID 164993377) has the molecular formula C31H14F4O4S2 and a molecular weight of 590.58 g/mol. Its IUPAC name is (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione
PubChem CID164993377
Molecular FormulaC31H14F4O4S2
Molecular Weight590.58 g/mol
Exact Mass590.03
IUPAC Name(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione
SMILESCC1(C)c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc21
InChIInChI=1S/C31H14F4O4S2/c1-31(2)19-9-13(7-17-15-3-11(32)5-21(34)23(15)27(38)25(17)36)40-29(19)30-20(31)10-14(41-30)8-18-16-4-12(33)6-22(35)24(16)28(39)26(18)37/h3-10H,1-2H3/b17-7-,18-8-
InChIKeyLMEIULFCXWBAPD-MZAUSLISSA-N
XLogP7.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione with MolForge

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Related Compounds

(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 165030277
2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164962649
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 165024360
2-[[11-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[11-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),4,9(13),11-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164978335
(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164953672
(3Z)-3-[[11-[(Z)-(4,6-difluoro-3-hydroxy-2-oxo-3H-inden-1-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 167064116
(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
CID 164978336
2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164971376
CID 164759202
CID 164759202
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-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-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189
tetrabenzyl 7,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-3,3,14,14-tetracarboxylate
CID 167051310

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione?
The IUPAC name of (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione (CID 164993377) is (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione?
The canonical SMILES for (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione is CC1(C)c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc21.
What is the InChIKey of (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione?
The InChIKey is LMEIULFCXWBAPD-MZAUSLISSA-N. The full InChI is InChI=1S/C31H14F4O4S2/c1-31(2)19-9-13(7-17-15-3-11(32)5-21(34)23(15)27(38)25(17)36)40-29(19)30-20(31)10-14(41-30)8-18-16-4-12(33)6-22(35)24(16)28(39)26(18)37/h3-10H,1-2H3/b17-7-,18-8-.
What are the key properties of (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione?
(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione has a molecular weight of 590.58 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione is sourced from PubChem (CID 164993377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).