(2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione

C37H21F3O4S3 — CID 165002673

About (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione

(2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione (PubChem CID 165002673) has the molecular formula C37H21F3O4S3 and a molecular weight of 682.77 g/mol. Its IUPAC name is (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione.

Molecular Properties

• Compound Name: (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
• PubChem CID: 165002673
• Molecular Formula: C37H21F3O4S3
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.06
• IUPAC Name: (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
• SMILES: Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3sc4c(c3s1)C1(CCCCC1)c1cc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)sc1-4)C2=O
• InChI: InChI=1S/C37H21F3O4S3/c1-15-7-18-19(12-25(15)38)31(42)23(30(18)41)9-17-11-28-35(46-17)29-36(47-28)34-24(37(29)5-3-2-4-6-37)10-16(45-34)8-22-32(43)20-13-26(39)27(40)14-21(20)33(22)44/h7-14H,2-6H2,1H3/b23-9-
• InChIKey: RHGVWPYPLLGNJH-AQHIEDMUSA-N
• XLogP: 9.91
• TPSA: 68.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	9.91
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 (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

The IUPAC name of (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione (CID 165002673) is (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione.

What is the SMILES notation for (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

The canonical SMILES for (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione is Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3sc4c(c3s1)C1(CCCCC1)c1cc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)sc1-4)C2=O.

What is the InChIKey of (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

The InChIKey is RHGVWPYPLLGNJH-AQHIEDMUSA-N. The full InChI is InChI=1S/C37H21F3O4S3/c1-15-7-18-19(12-25(15)38)31(42)23(30(18)41)9-17-11-28-35(46-17)29-36(47-28)34-24(37(29)5-3-2-4-6-37)10-16(45-34)8-22-32(43)20-13-26(39)27(40)14-21(20)33(22)44/h7-14H,2-6H2,1H3/b23-9-.

What are the key properties of (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

(2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione has a molecular weight of 682.77 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 165002673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).