2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione

C34H18F4O5S2 — CID 164759240

IUPAC2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)cc2C2(CCCCC2)O3)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C34H18F4O5S2/c35-23-10-16-17(11-24(23)36)29(40)20(28(16)39)6-14-8-22-32(44-14)33-27(43-34(22)4-2-1-3-5-34)9-15(45-33)7-21-30(41)18-12-25(37)26(38)13-19(18)31(21)42/h6-13H,1-5H2
InChIKeyHRWWSIOZDAAQTK-UHFFFAOYSA-N
MW646.64 g/mol
LogP8.51
Rot. Bonds2

About 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 164759240) has the molecular formula C34H18F4O5S2 and a molecular weight of 646.64 g/mol. Its IUPAC name is 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID164759240
Molecular FormulaC34H18F4O5S2
Molecular Weight646.64 g/mol
Exact Mass646.05
IUPAC Name2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)cc2C2(CCCCC2)O3)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C34H18F4O5S2/c35-23-10-16-17(11-24(23)36)29(40)20(28(16)39)6-14-8-22-32(44-14)33-27(43-34(22)4-2-1-3-5-34)9-15(45-33)7-21-30(41)18-12-25(37)26(38)13-19(18)31(21)42/h6-13H,1-5H2
InChIKeyHRWWSIOZDAAQTK-UHFFFAOYSA-N
XLogP8.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 164759240) is 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione is O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)cc2C2(CCCCC2)O3)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is HRWWSIOZDAAQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F4O5S2/c35-23-10-16-17(11-24(23)36)29(40)20(28(16)39)6-14-8-22-32(44-14)33-27(43-34(22)4-2-1-3-5-34)9-15(45-33)7-21-30(41)18-12-25(37)26(38)13-19(18)31(21)42/h6-13H,1-5H2.
What are the key properties of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 646.64 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 164759240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).