tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))

C40H44O10Ru2 — CID 139142715

IUPACtetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))
SMILESC1CCOC1.C1CCOC1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ru+2].[Ru+2]
InChIInChI=1S/4C8H8O2.2C4H8O.2Ru/c4*1-6-3-2-4-7(5-6)8(9)10;2*1-2-4-5-3-1;;/h4*2-5H,1H3,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyAXMKAGLYNVVVQI-UHFFFAOYSA-J
MW886.92 g/mol
LogP3.02
Rot. Bonds4

About tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))

tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+)) (PubChem CID 139142715) has the molecular formula C40H44O10Ru2 and a molecular weight of 886.92 g/mol. Its IUPAC name is tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+)).

Molecular Properties

Compound Nametetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))
PubChem CID139142715
Molecular FormulaC40H44O10Ru2
Molecular Weight886.92 g/mol
Exact Mass888.10
IUPAC Nametetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))
SMILESC1CCOC1.C1CCOC1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ru+2].[Ru+2]
InChIInChI=1S/4C8H8O2.2C4H8O.2Ru/c4*1-6-3-2-4-7(5-6)8(9)10;2*1-2-4-5-3-1;;/h4*2-5H,1H3,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyAXMKAGLYNVVVQI-UHFFFAOYSA-J
XLogP3.02
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500886.92
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Oxolane;bis(ruthenium(2+));tetrakis(2-(trifluoromethyl)benzoate)
CID 139142716
Tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate
CID 139168352
Bis(2,6-bis(trifluoromethyl)benzoate);oxolane;propanoate;bis(ruthenium(2+))
CID 139168353
Bis(2,6-bis(trifluoromethyl)benzoate);butanoate;oxolane;bis(ruthenium(2+))
CID 139168354
Bis(2,6-bis(trifluoromethyl)benzoate);oxolane;bis(pentanoate);bis(ruthenium(2+))
CID 139168355
Bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))
CID 139168356
Tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
CID 101011180
Bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044573
Bis(4-fluorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044824
Bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044827
[Mo2(O2C-Ph-p-F)4],2THF
CID 139044828
[Mo2(O2C-Ph-p-Cl)4],2(THF)
CID 139044829

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))?
The IUPAC name of tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+)) (CID 139142715) is tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+)).
What is the SMILES notation for tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))?
The canonical SMILES for tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+)) is C1CCOC1.C1CCOC1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ru+2].[Ru+2].
What is the InChIKey of tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))?
The InChIKey is AXMKAGLYNVVVQI-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H8O2.2C4H8O.2Ru/c4*1-6-3-2-4-7(5-6)8(9)10;2*1-2-4-5-3-1;;/h4*2-5H,1H3,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4.
What are the key properties of tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+))?
tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+)) has a molecular weight of 886.92 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-methylbenzoate);oxolane;bis(ruthenium(2+)) is sourced from PubChem (CID 139142715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).