2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione

C35H14F4O4S4 — CID 164987305

About 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 164987305) has the molecular formula C35H14F4O4S4 and a molecular weight of 702.75 g/mol. Its IUPAC name is 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione
• PubChem CID: 164987305
• Molecular Formula: C35H14F4O4S4
• Molecular Weight: 702.75 g/mol
• Exact Mass: 701.97
• IUPAC Name: 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione
• SMILES: CC1(C)C(C=C2C(=O)c3cc(F)c(F)cc3C2=O)=Cc2sc3c(sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5sc34)c21
• InChI: InChI=1S/C35H14F4O4S4/c1-35(2)11(3-17-26(40)13-7-19(36)20(37)8-14(13)27(17)41)4-23-25(35)31-33(45-23)34-32(47-31)30-24(46-34)6-12(44-30)5-18-28(42)15-9-21(38)22(39)10-16(15)29(18)43/h3-10H,1-2H3
• InChIKey: RWCQFYFYQGMBMZ-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 68.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.75
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The IUPAC name of 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 164987305) is 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-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]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The canonical SMILES for 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione is CC1(C)C(C=C2C(=O)c3cc(F)c(F)cc3C2=O)=Cc2sc3c(sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5sc34)c21.

What is the InChIKey of 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The InChIKey is RWCQFYFYQGMBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H14F4O4S4/c1-35(2)11(3-17-26(40)13-7-19(36)20(37)8-14(13)27(17)41)4-23-25(35)31-33(45-23)34-32(47-31)30-24(46-34)6-12(44-30)5-18-28(42)15-9-21(38)22(39)10-16(15)29(18)43/h3-10H,1-2H3.

What are the key properties of 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione?

2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 702.75 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 164987305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).