ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))

C75H114N6O9Ru3 — CID 139119794

IUPACethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))
SMILESCCOCC.CCOCC.CCOCC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.[O-]c1nccc(CN2CCCCC2)c1[O-].[O-]c1nccc(CN2CCCCC2)c1[O-].[O-]c1nccc(CN2CCCCC2)c1[O-].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/3C11H16N2O2.3C10H14.3C4H10O.3Ru/c3*14-10-9(4-5-12-11(10)15)8-13-6-2-1-3-7-13;3*1-8(2)10-6-4-9(3)5-7-10;3*1-3-5-4-2;;;/h3*4-5,14H,1-3,6-8H2,(H,12,15);3*4-8H,1-3H3;3*3-4H2,1-2H3;;;/q;;;;;;;;;3*+2/p-6
InChIKeyQQMYNEVNZCBZCQ-UHFFFAOYSA-H
MW1546.98 g/mol
LogP13.12
Rot. Bonds15

About ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))

ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+)) (PubChem CID 139119794) has the molecular formula C75H114N6O9Ru3 and a molecular weight of 1546.98 g/mol. Its IUPAC name is ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+)).

Molecular Properties

Compound Nameethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))
PubChem CID139119794
Molecular FormulaC75H114N6O9Ru3
Molecular Weight1546.98 g/mol
Exact Mass1548.58
IUPAC Nameethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))
SMILESCCOCC.CCOCC.CCOCC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.[O-]c1nccc(CN2CCCCC2)c1[O-].[O-]c1nccc(CN2CCCCC2)c1[O-].[O-]c1nccc(CN2CCCCC2)c1[O-].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/3C11H16N2O2.3C10H14.3C4H10O.3Ru/c3*14-10-9(4-5-12-11(10)15)8-13-6-2-1-3-7-13;3*1-8(2)10-6-4-9(3)5-7-10;3*1-3-5-4-2;;;/h3*4-5,14H,1-3,6-8H2,(H,12,15);3*4-8H,1-3H3;3*3-4H2,1-2H3;;;/q;;;;;;;;;3*+2/p-6
InChIKeyQQMYNEVNZCBZCQ-UHFFFAOYSA-H
XLogP13.12
TPSA214.44 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.98
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))?
The IUPAC name of ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+)) (CID 139119794) is ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+)).
What is the SMILES notation for ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))?
The canonical SMILES for ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+)) is CCOCC.CCOCC.CCOCC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.[O-]c1nccc(CN2CCCCC2)c1[O-].[O-]c1nccc(CN2CCCCC2)c1[O-].[O-]c1nccc(CN2CCCCC2)c1[O-].[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))?
The InChIKey is QQMYNEVNZCBZCQ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C11H16N2O2.3C10H14.3C4H10O.3Ru/c3*14-10-9(4-5-12-11(10)15)8-13-6-2-1-3-7-13;3*1-8(2)10-6-4-9(3)5-7-10;3*1-3-5-4-2;;;/h3*4-5,14H,1-3,6-8H2,(H,12,15);3*4-8H,1-3H3;3*3-4H2,1-2H3;;;/q;;;;;;;;;3*+2/p-6.
What are the key properties of ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+))?
ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+)) has a molecular weight of 1546.98 g/mol, XLogP of 13.12, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;tris(1-methyl-4-propan-2-ylbenzene);tris(4-(piperidin-1-ylmethyl)pyridine-2,3-diolate);tris(ruthenium(2+)) is sourced from PubChem (CID 139119794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).