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

C50H29F3O4S2 — CID 164973009

IUPAC(2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
SMILESCCC1(CC)c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)c4ccccc43)sc2-c2sc(C3=C/C(=C4/C(=O)c5cc(C)c(F)cc5C4=O)c4ccccc43)cc21
InChIInChI=1S/C50H29F3O4S2/c1-4-50(5-2)35-20-40(27-15-29(25-12-8-6-10-23(25)27)42-44(54)31-14-22(3)37(51)17-32(31)45(42)55)58-48(35)49-36(50)21-41(59-49)28-16-30(26-13-9-7-11-24(26)28)43-46(56)33-18-38(52)39(53)19-34(33)47(43)57/h6-21H,4-5H2,1-3H3/b42-29+
InChIKeyHMVZVZWVSYZFKW-JSKGAOECSA-N
MW814.91 g/mol
LogP12.18
Rot. Bonds4

About (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (PubChem CID 164973009) has the molecular formula C50H29F3O4S2 and a molecular weight of 814.91 g/mol. Its IUPAC name is (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
PubChem CID164973009
Molecular FormulaC50H29F3O4S2
Molecular Weight814.91 g/mol
Exact Mass814.15
IUPAC Name(2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
SMILESCCC1(CC)c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)c4ccccc43)sc2-c2sc(C3=C/C(=C4/C(=O)c5cc(C)c(F)cc5C4=O)c4ccccc43)cc21
InChIInChI=1S/C50H29F3O4S2/c1-4-50(5-2)35-20-40(27-15-29(25-12-8-6-10-23(25)27)42-44(54)31-14-22(3)37(51)17-32(31)45(42)55)58-48(35)49-36(50)21-41(59-49)28-16-30(26-13-9-7-11-24(26)28)43-46(56)33-18-38(52)39(53)19-34(33)47(43)57/h6-21H,4-5H2,1-3H3/b42-29+
InChIKeyHMVZVZWVSYZFKW-JSKGAOECSA-N
XLogP12.18
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.91
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione with MolForge

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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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (CID 164973009) is (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is CCC1(CC)c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)c4ccccc43)sc2-c2sc(C3=C/C(=C4/C(=O)c5cc(C)c(F)cc5C4=O)c4ccccc43)cc21.
What is the InChIKey of (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?
The InChIKey is HMVZVZWVSYZFKW-JSKGAOECSA-N. The full InChI is InChI=1S/C50H29F3O4S2/c1-4-50(5-2)35-20-40(27-15-29(25-12-8-6-10-23(25)27)42-44(54)31-14-22(3)37(51)17-32(31)45(42)55)58-48(35)49-36(50)21-41(59-49)28-16-30(26-13-9-7-11-24(26)28)43-46(56)33-18-38(52)39(53)19-34(33)47(43)57/h6-21H,4-5H2,1-3H3/b42-29+.
What are the key properties of (2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione has a molecular weight of 814.91 g/mol, XLogP of 12.18, 4 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]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 164973009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).