bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)

C33H45MoNO6-6 — CID 139130158

IUPACbis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].[Mo].[O-2].[O-][n+]1ccccc1
InChIInChI=1S/2C14H22O2.C5H5NO.Mo.O/c2*1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;7-6-4-2-1-3-5-6;;/h2*7-8,15-16H,1-6H3;1-5H;;/q;;;;-2/p-4
InChIKeyGQKDDQKOSMXLQL-UHFFFAOYSA-J
MW647.66 g/mol
LogP5.06
Rot. Bonds

About bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)

bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-) (PubChem CID 139130158) has the molecular formula C33H45MoNO6-6 and a molecular weight of 647.66 g/mol. Its IUPAC name is bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-).

Molecular Properties

Compound Namebis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)
PubChem CID139130158
Molecular FormulaC33H45MoNO6-6
Molecular Weight647.66 g/mol
Exact Mass649.23
IUPAC Namebis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].[Mo].[O-2].[O-][n+]1ccccc1
InChIInChI=1S/2C14H22O2.C5H5NO.Mo.O/c2*1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;7-6-4-2-1-3-5-6;;/h2*7-8,15-16H,1-6H3;1-5H;;/q;;;;-2/p-4
InChIKeyGQKDDQKOSMXLQL-UHFFFAOYSA-J
XLogP5.06
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)?
The IUPAC name of bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-) (CID 139130158) is bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-).
What is the SMILES notation for bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)?
The canonical SMILES for bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-) is CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].[Mo].[O-2].[O-][n+]1ccccc1.
What is the InChIKey of bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)?
The InChIKey is GQKDDQKOSMXLQL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H22O2.C5H5NO.Mo.O/c2*1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;7-6-4-2-1-3-5-6;;/h2*7-8,15-16H,1-6H3;1-5H;;/q;;;;-2/p-4.
What are the key properties of bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-)?
bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-) has a molecular weight of 647.66 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,6-ditert-butylbenzene-1,2-diolate);molybdenum;1-oxidopyridin-1-ium;oxygen(2-) is sourced from PubChem (CID 139130158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).