2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione

C38H18F4O5S4 — CID 164759046

IUPAC2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc23)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C38H18F4O5S4/c39-22-10-16-17(11-23(22)40)30(44)20(29(16)43)6-14-8-26-34(48-14)28-36(50-26)37-33(47-38(28)4-2-1-3-5-38)35-27(51-37)9-15(49-35)7-21-31(45)18-12-24(41)25(42)13-19(18)32(21)46/h6-13H,1-5H2
InChIKeyPQMZEOMPEJFXRU-UHFFFAOYSA-N
MW758.82 g/mol
LogP10.94
Rot. Bonds2

About 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 164759046) has the molecular formula C38H18F4O5S4 and a molecular weight of 758.82 g/mol. Its IUPAC name is 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID164759046
Molecular FormulaC38H18F4O5S4
Molecular Weight758.82 g/mol
Exact Mass758.00
IUPAC Name2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc23)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C38H18F4O5S4/c39-22-10-16-17(11-23(22)40)30(44)20(29(16)43)6-14-8-26-34(48-14)28-36(50-26)37-33(47-38(28)4-2-1-3-5-38)35-27(51-37)9-15(49-35)7-21-31(45)18-12-24(41)25(42)13-19(18)32(21)46/h6-13H,1-5H2
InChIKeyPQMZEOMPEJFXRU-UHFFFAOYSA-N
XLogP10.94
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.82
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 164759046) is 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione is O=C1C(=Cc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc23)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is PQMZEOMPEJFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18F4O5S4/c39-22-10-16-17(11-23(22)40)30(44)20(29(16)43)6-14-8-26-34(48-14)28-36(50-26)37-33(47-38(28)4-2-1-3-5-38)35-27(51-37)9-15(49-35)7-21-31(45)18-12-24(41)25(42)13-19(18)32(21)46/h6-13H,1-5H2.
What are the key properties of 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 758.82 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 164759046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).