(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione

C36H23F3O5S2 — CID 164975349

About (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione

(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione (PubChem CID 164975349) has the molecular formula C36H23F3O5S2 and a molecular weight of 656.70 g/mol. Its IUPAC name is (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione
• PubChem CID: 164975349
• Molecular Formula: C36H23F3O5S2
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.09
• IUPAC Name: (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione
• SMILES: Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)cc1OC21CCCCC1
• InChI: InChI=1S/C36H23F3O5S2/c1-17-5-7-21-23(11-17)29(40)31(42)25(21)13-19-15-27-33(45-19)34-28(44-35(27)9-3-2-4-10-35)16-20(46-34)14-26-22-8-6-18(36(37,38)39)12-24(22)30(41)32(26)43/h5-8,11-16H,2-4,9-10H2,1H3/b25-13-,26-14-
• InChIKey: NQGGUNJPLYNUCE-WFBNZKAHSA-N
• XLogP: 8.97
• TPSA: 77.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	8.97
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-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione?

The IUPAC name of (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione (CID 164975349) is (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione.

What is the SMILES notation for (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione?

The canonical SMILES for (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)cc1OC21CCCCC1.

What is the InChIKey of (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione?

The InChIKey is NQGGUNJPLYNUCE-WFBNZKAHSA-N. The full InChI is InChI=1S/C36H23F3O5S2/c1-17-5-7-21-23(11-17)29(40)31(42)25(21)13-19-15-27-33(45-19)34-28(44-35(27)9-3-2-4-10-35)16-20(46-34)14-26-22-8-6-18(36(37,38)39)12-24(22)30(41)32(26)43/h5-8,11-16H,2-4,9-10H2,1H3/b25-13-,26-14-.

What are the key properties of (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione?

(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione has a molecular weight of 656.70 g/mol, XLogP of 8.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione is sourced from PubChem (CID 164975349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).