3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)

C57H50Cl2F2O8Y2-2 — CID 157469902

IUPAC3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)
SMILESC=C=[C-]F.C=[C-]F.CCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCC)ccc1C21OC(=O)c2ccccc21.O=C1OC2(c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c2ccccc21.[Y].[Y]
InChIInChI=1S/C32H36O5.C20H10Cl2O3.C3H2F.C2H2F.2Y/c1-3-5-7-11-19-34-23-15-17-27-29(21-23)36-30-22-24(35-20-12-8-6-4-2)16-18-28(30)32(27)26-14-10-9-13-25(26)31(33)37-32;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-2-3-4;1-2-3;;/h9-10,13-18,21-22H,3-8,11-12,19-20H2,1-2H3;1-10H;1H2;1H2;;/q;;2*-1;;
InChIKeyMTAISGCKXDWRQZ-UHFFFAOYSA-N
MW1149.73 g/mol
LogP15.69
Rot. Bonds12

About 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)

3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium) (PubChem CID 157469902) has the molecular formula C57H50Cl2F2O8Y2-2 and a molecular weight of 1149.73 g/mol. Its IUPAC name is 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium).

Molecular Properties

Compound Name3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)
PubChem CID157469902
Molecular FormulaC57H50Cl2F2O8Y2-2
Molecular Weight1149.73 g/mol
Exact Mass1148.10
IUPAC Name3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)
SMILESC=C=[C-]F.C=[C-]F.CCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCC)ccc1C21OC(=O)c2ccccc21.O=C1OC2(c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c2ccccc21.[Y].[Y]
InChIInChI=1S/C32H36O5.C20H10Cl2O3.C3H2F.C2H2F.2Y/c1-3-5-7-11-19-34-23-15-17-27-29(21-23)36-30-22-24(35-20-12-8-6-4-2)16-18-28(30)32(27)26-14-10-9-13-25(26)31(33)37-32;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-2-3-4;1-2-3;;/h9-10,13-18,21-22H,3-8,11-12,19-20H2,1-2H3;1-10H;1H2;1H2;;/q;;2*-1;;
InChIKeyMTAISGCKXDWRQZ-UHFFFAOYSA-N
XLogP15.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.73
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium) with MolForge

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Related Compounds

(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
CID 134269242
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
CID 22957898
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine
CID 143166087
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394109
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391

Frequently Asked Questions

What is the IUPAC name of 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)?
The IUPAC name of 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium) (CID 157469902) is 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium).
What is the SMILES notation for 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)?
The canonical SMILES for 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium) is C=C=[C-]F.C=[C-]F.CCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCC)ccc1C21OC(=O)c2ccccc21.O=C1OC2(c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c2ccccc21.[Y].[Y].
What is the InChIKey of 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)?
The InChIKey is MTAISGCKXDWRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5.C20H10Cl2O3.C3H2F.C2H2F.2Y/c1-3-5-7-11-19-34-23-15-17-27-29(21-23)36-30-22-24(35-20-12-8-6-4-2)16-18-28(30)32(27)26-14-10-9-13-25(26)31(33)37-32;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-2-3-4;1-2-3;;/h9-10,13-18,21-22H,3-8,11-12,19-20H2,1-2H3;1-10H;1H2;1H2;;/q;;2*-1;;.
What are the key properties of 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)?
3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium) has a molecular weight of 1149.73 g/mol, XLogP of 15.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium) is sourced from PubChem (CID 157469902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).