2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione

C38H20F4O4S3 — CID 164962649

About 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione

2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione (PubChem CID 164962649) has the molecular formula C38H20F4O4S3 and a molecular weight of 712.77 g/mol. Its IUPAC name is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione
• PubChem CID: 164962649
• Molecular Formula: C38H20F4O4S3
• Molecular Weight: 712.77 g/mol
• Exact Mass: 712.05
• IUPAC Name: 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione
• SMILES: CC1(C)c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2-c2sc3c(c21)C(C)(C)c1cc(C=C2C(=O)c4cc(F)c(F)cc4C2=O)sc1-3
• InChI: InChI=1S/C38H20F4O4S3/c1-37(2)21-7-13(5-19-29(43)15-9-23(39)24(40)10-16(15)30(19)44)47-33(21)35-27(37)28-36(49-35)34-22(38(28,3)4)8-14(48-34)6-20-31(45)17-11-25(41)26(42)12-18(17)32(20)46/h5-12H,1-4H3
• InChIKey: VFLKVIPQCLHKAG-UHFFFAOYSA-N
• XLogP: 9.97
• 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	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione?

The IUPAC name of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione (CID 164962649) is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione.

What is the SMILES notation for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione?

The canonical SMILES for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione is CC1(C)c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2-c2sc3c(c21)C(C)(C)c1cc(C=C2C(=O)c4cc(F)c(F)cc4C2=O)sc1-3.

What is the InChIKey of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione?

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

What are the key properties of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione?

2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione has a molecular weight of 712.77 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-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]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 164962649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).