(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione

C34H18F4O5S2 — CID 164758894

IUPAC(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc1C1(CCCCC1)O2
InChIInChI=1S/C34H18F4O5S2/c35-14-6-18-20(28(39)30(41)26(18)23(37)8-14)10-16-12-22-32(44-16)33-25(43-34(22)4-2-1-3-5-34)13-17(45-33)11-21-19-7-15(36)9-24(38)27(19)31(42)29(21)40/h6-13H,1-5H2/b20-10-,21-11-
InChIKeyRMAHHJIFFBQKFB-JTMCVSSMSA-N
MW646.64 g/mol
LogP8.20
Rot. Bonds2

About (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione

(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione (PubChem CID 164758894) has the molecular formula C34H18F4O5S2 and a molecular weight of 646.64 g/mol. Its IUPAC name is (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione
PubChem CID164758894
Molecular FormulaC34H18F4O5S2
Molecular Weight646.64 g/mol
Exact Mass646.05
IUPAC Name(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc1C1(CCCCC1)O2
InChIInChI=1S/C34H18F4O5S2/c35-14-6-18-20(28(39)30(41)26(18)23(37)8-14)10-16-12-22-32(44-16)33-25(43-34(22)4-2-1-3-5-34)13-17(45-33)11-21-19-7-15(36)9-24(38)27(19)31(42)29(21)40/h6-13H,1-5H2/b20-10-,21-11-
InChIKeyRMAHHJIFFBQKFB-JTMCVSSMSA-N
XLogP8.20
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 ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione?
The IUPAC name of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione (CID 164758894) is (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione?
The canonical SMILES for (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc1C1(CCCCC1)O2.
What is the InChIKey of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione?
The InChIKey is RMAHHJIFFBQKFB-JTMCVSSMSA-N. The full InChI is InChI=1S/C34H18F4O5S2/c35-14-6-18-20(28(39)30(41)26(18)23(37)8-14)10-16-12-22-32(44-16)33-25(43-34(22)4-2-1-3-5-34)13-17(45-33)11-21-19-7-15(36)9-24(38)27(19)31(42)29(21)40/h6-13H,1-5H2/b20-10-,21-11-.
What are the key properties of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione?
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione has a molecular weight of 646.64 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-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]-5,7-difluoroindene-1,2-dione is sourced from PubChem (CID 164758894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).