bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)

C26H28MoN2O4-6 — CID 139130092

IUPACbis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Mo].[O-2].[O-2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C8H10O.2C5H5N.Mo.2O/c2*1-6-4-3-5-7(2)8(6)9;2*1-2-4-6-5-3-1;;;/h2*3-5,9H,1-2H3;2*1-5H;;;/q;;;;;2*-2/p-2
InChIKeyRFLSLOALRNLANL-UHFFFAOYSA-L
MW528.46 g/mol
LogP4.68
Rot. Bonds

About bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)

bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine) (PubChem CID 139130092) has the molecular formula C26H28MoN2O4-6 and a molecular weight of 528.46 g/mol. Its IUPAC name is bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine).

Molecular Properties

Compound Namebis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)
PubChem CID139130092
Molecular FormulaC26H28MoN2O4-6
Molecular Weight528.46 g/mol
Exact Mass530.11
IUPAC Namebis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Mo].[O-2].[O-2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C8H10O.2C5H5N.Mo.2O/c2*1-6-4-3-5-7(2)8(6)9;2*1-2-4-6-5-3-1;;;/h2*3-5,9H,1-2H3;2*1-5H;;;/q;;;;;2*-2/p-2
InChIKeyRFLSLOALRNLANL-UHFFFAOYSA-L
XLogP4.68
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)?
The IUPAC name of bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine) (CID 139130092) is bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine).
What is the SMILES notation for bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)?
The canonical SMILES for bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine) is Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Mo].[O-2].[O-2].c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)?
The InChIKey is RFLSLOALRNLANL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10O.2C5H5N.Mo.2O/c2*1-6-4-3-5-7(2)8(6)9;2*1-2-4-6-5-3-1;;;/h2*3-5,9H,1-2H3;2*1-5H;;;/q;;;;;2*-2/p-2.
What are the key properties of bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)?
bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine) has a molecular weight of 528.46 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine) is sourced from PubChem (CID 139130092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).