tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))

C86H130Mo2N2O12-12 — CID 139182661

IUPACtris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.Cc1cc[n+]([O-])cc1.Cc1cc[n+]([O-])cc1.[Mo].[Mo].[O-2].[O-2]
InChIInChI=1S/4C14H22O2.2C6H7NO.3C6H12.2Mo.2O/c4*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*1-6-2-4-7(8)5-3-6;3*1-2-4-6-5-3-1;;;;/h4*7-8,15-16H,1-6H3;2*2-5H,1H3;3*1-6H2;;;;/q;;;;;;;;;;;2*-2/p-8
InChIKeyWCFBTHZUBAQNOW-UHFFFAOYSA-F
MW1575.87 g/mol
LogP17.75
Rot. Bonds

About tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))

tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-)) (PubChem CID 139182661) has the molecular formula C86H130Mo2N2O12-12 and a molecular weight of 1575.87 g/mol. Its IUPAC name is tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-)).

Molecular Properties

Compound Nametris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))
PubChem CID139182661
Molecular FormulaC86H130Mo2N2O12-12
Molecular Weight1575.87 g/mol
Exact Mass1578.78
IUPAC Nametris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.Cc1cc[n+]([O-])cc1.Cc1cc[n+]([O-])cc1.[Mo].[Mo].[O-2].[O-2]
InChIInChI=1S/4C14H22O2.2C6H7NO.3C6H12.2Mo.2O/c4*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*1-6-2-4-7(8)5-3-6;3*1-2-4-6-5-3-1;;;;/h4*7-8,15-16H,1-6H3;2*2-5H,1H3;3*1-6H2;;;;/q;;;;;;;;;;;2*-2/p-8
InChIKeyWCFBTHZUBAQNOW-UHFFFAOYSA-F
XLogP17.75
TPSA295.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001575.87
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))?
The IUPAC name of tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-)) (CID 139182661) is tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-)).
What is the SMILES notation for tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))?
The canonical SMILES for tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-)) is C1CCCCC1.C1CCCCC1.C1CCCCC1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.Cc1cc[n+]([O-])cc1.Cc1cc[n+]([O-])cc1.[Mo].[Mo].[O-2].[O-2].
What is the InChIKey of tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))?
The InChIKey is WCFBTHZUBAQNOW-UHFFFAOYSA-F. The full InChI is InChI=1S/4C14H22O2.2C6H7NO.3C6H12.2Mo.2O/c4*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*1-6-2-4-7(8)5-3-6;3*1-2-4-6-5-3-1;;;;/h4*7-8,15-16H,1-6H3;2*2-5H,1H3;3*1-6H2;;;;/q;;;;;;;;;;;2*-2/p-8.
What are the key properties of tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-))?
tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-)) has a molecular weight of 1575.87 g/mol, XLogP of 17.75, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexane);tetrakis(3,5-ditert-butylbenzene-1,2-diolate);bis(4-methyl-1-oxidopyridin-1-ium);molybdenum;bis(oxygen(2-)) is sourced from PubChem (CID 139182661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).