(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

C36H20F4O4S3 — CID 167064116

IUPAC(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
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2sc3c(c2s1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(O)c4c(F)cc(F)cc42)sc1-3
InChIInChI=1S/C36H20F4O4S3/c37-14-6-18-20(29(41)31(43)26(18)23(39)8-14)10-16-12-22-33(45-16)35-28(36(22)4-2-1-3-5-36)34-25(47-35)13-17(46-34)11-21-19-7-15(38)9-24(40)27(19)32(44)30(21)42/h6-13,31,43H,1-5H2/b20-10-,21-11-
InChIKeyPHZLXFVGBMJECG-JTMCVSSMSA-N
MW688.75 g/mol
LogP9.27
Rot. Bonds2

About (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

(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 (PubChem CID 167064116) has the molecular formula C36H20F4O4S3 and a molecular weight of 688.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167064116
Molecular FormulaC36H20F4O4S3
Molecular Weight688.75 g/mol
Exact Mass688.05
IUPAC Name(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
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2sc3c(c2s1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(O)c4c(F)cc(F)cc42)sc1-3
InChIInChI=1S/C36H20F4O4S3/c37-14-6-18-20(29(41)31(43)26(18)23(39)8-14)10-16-12-22-33(45-16)35-28(36(22)4-2-1-3-5-36)34-25(47-35)13-17(46-34)11-21-19-7-15(38)9-24(40)27(19)32(44)30(21)42/h6-13,31,43H,1-5H2/b20-10-,21-11-
InChIKeyPHZLXFVGBMJECG-JTMCVSSMSA-N
XLogP9.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 59.27
H-Bond Donors ≤ 51
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-[[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2sc3c(c2s1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(O)c4c(F)cc(F)cc42)sc1-3.
What is the InChIKey of (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?
The InChIKey is PHZLXFVGBMJECG-JTMCVSSMSA-N. The full InChI is InChI=1S/C36H20F4O4S3/c37-14-6-18-20(29(41)31(43)26(18)23(39)8-14)10-16-12-22-33(45-16)35-28(36(22)4-2-1-3-5-36)34-25(47-35)13-17(46-34)11-21-19-7-15(38)9-24(40)27(19)32(44)30(21)42/h6-13,31,43H,1-5H2/b20-10-,21-11-.
What are the key properties of (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?
(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 has a molecular weight of 688.75 g/mol, XLogP of 9.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167064116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).