2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione

C36H18F4O5S3 — CID 164759268

IUPAC2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C36H18F4O5S3/c37-23-10-16-17(11-24(23)38)29(42)20(28(16)41)6-14-8-22-33(46-14)35-32(45-36(22)4-2-1-3-5-36)34-27(48-35)9-15(47-34)7-21-30(43)18-12-25(39)26(40)13-19(18)31(21)44/h6-13H,1-5H2
InChIKeyLPANBQKTWQECSH-UHFFFAOYSA-N
MW702.73 g/mol
LogP9.72
Rot. Bonds2

About 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 164759268) has the molecular formula C36H18F4O5S3 and a molecular weight of 702.73 g/mol. Its IUPAC name is 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID164759268
Molecular FormulaC36H18F4O5S3
Molecular Weight702.73 g/mol
Exact Mass702.03
IUPAC Name2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C36H18F4O5S3/c37-23-10-16-17(11-24(23)38)29(42)20(28(16)41)6-14-8-22-33(46-14)35-32(45-36(22)4-2-1-3-5-36)34-27(48-35)9-15(47-34)7-21-30(43)18-12-25(39)26(40)13-19(18)31(21)44/h6-13H,1-5H2
InChIKeyLPANBQKTWQECSH-UHFFFAOYSA-N
XLogP9.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.73
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-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 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 164759268) is 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione is O=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is LPANBQKTWQECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F4O5S3/c37-23-10-16-17(11-24(23)38)29(42)20(28(16)41)6-14-8-22-33(46-14)35-32(45-36(22)4-2-1-3-5-36)34-27(48-35)9-15(47-34)7-21-30(43)18-12-25(39)26(40)13-19(18)31(21)44/h6-13H,1-5H2.
What are the key properties of 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 702.73 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 164759268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).