(2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione

C51H29F3O4S2 — CID 164973010

About (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione

(2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (PubChem CID 164973010) has the molecular formula C51H29F3O4S2 and a molecular weight of 826.92 g/mol. Its IUPAC name is (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione.

Molecular Properties

• Compound Name: (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
• PubChem CID: 164973010
• Molecular Formula: C51H29F3O4S2
• Molecular Weight: 826.92 g/mol
• Exact Mass: 826.15
• IUPAC Name: (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
• SMILES: Cc1cc2c(cc1F)C(=O)/C(=C1\C=C(c3cc4c(s3)-c3sc(C5=CC(=C6C(=O)c7cc(F)c(F)cc7C6=O)c6ccccc65)cc3C43CCCCC3)c3ccccc31)C2=O
• InChI: InChI=1S/C51H29F3O4S2/c1-23-15-32-33(18-38(23)52)46(56)43(45(32)55)30-16-28(24-9-3-5-11-26(24)30)41-21-36-49(59-41)50-37(51(36)13-7-2-8-14-51)22-42(60-50)29-17-31(27-12-6-4-10-25(27)29)44-47(57)34-19-39(53)40(54)20-35(34)48(44)58/h3-6,9-12,15-22H,2,7-8,13-14H2,1H3/b43-30+
• InChIKey: GPCUDOAWEAGDEQ-BJSJXSMNSA-N
• XLogP: 12.32
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.92
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

The IUPAC name of (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (CID 164973010) is (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione.

What is the SMILES notation for (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

The canonical SMILES for (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is Cc1cc2c(cc1F)C(=O)/C(=C1\C=C(c3cc4c(s3)-c3sc(C5=CC(=C6C(=O)c7cc(F)c(F)cc7C6=O)c6ccccc65)cc3C43CCCCC3)c3ccccc31)C2=O.

What is the InChIKey of (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

The InChIKey is GPCUDOAWEAGDEQ-BJSJXSMNSA-N. The full InChI is InChI=1S/C51H29F3O4S2/c1-23-15-32-33(18-38(23)52)46(56)43(45(32)55)30-16-28(24-9-3-5-11-26(24)30)41-21-36-49(59-41)50-37(51(36)13-7-2-8-14-51)22-42(60-50)29-17-31(27-12-6-4-10-25(27)29)44-47(57)34-19-39(53)40(54)20-35(34)48(44)58/h3-6,9-12,15-22H,2,7-8,13-14H2,1H3/b43-30+.

What are the key properties of (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

(2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione has a molecular weight of 826.92 g/mol, XLogP of 12.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 164973010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).