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

C38H20F4O4S3 — CID 165030277

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

(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione (PubChem CID 165030277) has the molecular formula C38H20F4O4S3 and a molecular weight of 712.77 g/mol. Its IUPAC name is (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
• PubChem CID: 165030277
• Molecular Formula: C38H20F4O4S3
• Molecular Weight: 712.77 g/mol
• Exact Mass: 712.05
• IUPAC Name: (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
• SMILES: CC1(C)C(/C=C2\C(=O)C(=O)c3cc(F)cc(F)c32)=Cc2sc3c(c21)C(C)(C)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc12
• InChI: InChI=1S/C38H20F4O4S3/c1-37(2)13(5-19-25-20(32(45)31(19)44)8-15(40)9-21(25)41)6-23-27(37)28-35(48-23)36-29(38(28,3)4)34-24(49-36)12-16(47-34)11-18-17-7-14(39)10-22(42)26(17)33(46)30(18)43/h5-12H,1-4H3/b18-11-,19-5-
• InChIKey: GBSOQQQPBAJYDX-XJAJURCDSA-N
• XLogP: 9.72
• TPSA: 68.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.77
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

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

The IUPAC name of (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione (CID 165030277) is (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione.

What is the SMILES notation for (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione?

The canonical SMILES for (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione is CC1(C)C(/C=C2\C(=O)C(=O)c3cc(F)cc(F)c32)=Cc2sc3c(c21)C(C)(C)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc12.

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

The InChIKey is GBSOQQQPBAJYDX-XJAJURCDSA-N. The full InChI is InChI=1S/C38H20F4O4S3/c1-37(2)13(5-19-25-20(32(45)31(19)44)8-15(40)9-21(25)41)6-23-27(37)28-35(48-23)36-29(38(28,3)4)34-24(49-36)12-16(47-34)11-18-17-7-14(39)10-22(42)26(17)33(46)30(18)43/h5-12H,1-4H3/b18-11-,19-5-.

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

(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione has a molecular weight of 712.77 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,13,13-tetramethyl-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione is sourced from PubChem (CID 165030277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).