methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate

C59H52N9O18SY — CID 139073793

About methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate

methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate (PubChem CID 139073793) has the molecular formula C59H52N9O18SY and a molecular weight of 1296.08 g/mol. Its IUPAC name is methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate.

Molecular Properties

• Compound Name: methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate
• PubChem CID: 139073793
• Molecular Formula: C59H52N9O18SY
• Molecular Weight: 1296.08 g/mol
• Exact Mass: 1295.22
• IUPAC Name: methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate
• SMILES: CS(C)=O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Y+3].c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1ccc[nH+]c12
• InChI: InChI=1S/3C12H8N2.3C7H5NO4.C2H6OS.5H2O.Y/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-6(10)4-2-1-3-5(8-4)7(11)12;1-4(2)3;;;;;;/h3*1-8H;3*1-3H,(H,9,10)(H,11,12);1-2H3;5*1H2;/q;;;;;;;;;;;;+3/p-3
• InChIKey: FVPWQHVLNJXRKZ-UHFFFAOYSA-K
• XLogP: -4.10
• TPSA: 535.11 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1296.08
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate?

The IUPAC name of methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate (CID 139073793) is methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate.

What is the SMILES notation for methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate?

The canonical SMILES for methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate is CS(C)=O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Y+3].c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1ccc[nH+]c12.

What is the InChIKey of methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate?

The InChIKey is FVPWQHVLNJXRKZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H8N2.3C7H5NO4.C2H6OS.5H2O.Y/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-6(10)4-2-1-3-5(8-4)7(11)12;1-4(2)3;;;;;;/h3*1-8H;3*1-3H,(H,9,10)(H,11,12);1-2H3;5*1H2;/q;;;;;;;;;;;;+3/p-3.

What are the key properties of methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate?

methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate has a molecular weight of 1296.08 g/mol, XLogP of -4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfinylmethane;tris(1,10-phenanthrolin-10-ium);tris(pyridine-2,6-dicarboxylate);yttrium(3+);pentahydrate is sourced from PubChem (CID 139073793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).