bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)

C54H70I2Mo2O10 — CID 139044827

IUPACbis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESC1CCOC1.C1CCOC1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C7H5IO2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyXMMBUUVVLKUYBC-UHFFFAOYSA-J
MW1324.83 g/mol
LogP9.74
Rot. Bonds10

About bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)

bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) (PubChem CID 139044827) has the molecular formula C54H70I2Mo2O10 and a molecular weight of 1324.83 g/mol. Its IUPAC name is bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate).

Molecular Properties

Compound Namebis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
PubChem CID139044827
Molecular FormulaC54H70I2Mo2O10
Molecular Weight1324.83 g/mol
Exact Mass1328.12
IUPAC Namebis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESC1CCOC1.C1CCOC1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C7H5IO2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyXMMBUUVVLKUYBC-UHFFFAOYSA-J
XLogP9.74
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.83
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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(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-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044825
Bis(4-bromobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044826
Dicopper;tetrakis(4-benzoylbenzoate);oxolane
CID 139094511
(Molybdenum(4+));(naphthalene-2,7-dicarboxylate);(oxygen(2-))
CID 139115037
Octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane
CID 139118904
tetrakis(m^2-2,4,6-triisopropylbenzoato-O,O') dirhodium(II,II)
CID 139119980
Oxolane;tetrakis(2,4,6-tri(propan-2-yl)benzoate);bis(tungsten(2+))
CID 139126703
Oxolane;bis(ruthenium(2+));tetrabenzoate
CID 139130503

Frequently Asked Questions

What is the IUPAC name of bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The IUPAC name of bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) (CID 139044827) is bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate).
What is the SMILES notation for bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The canonical SMILES for bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) is C1CCOC1.C1CCOC1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Mo+2].[Mo+2].
What is the InChIKey of bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The InChIKey is XMMBUUVVLKUYBC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H24O2.2C7H5IO2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) has a molecular weight of 1324.83 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) is sourced from PubChem (CID 139044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).