bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))

C30H52Mo8N12O26-48 — CID 139197136

IUPACbis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))
SMILESCC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CCn1ccnc1.CCn1ccnc1.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/6C5H8N2.8Mo.26O/c6*1-2-7-4-3-6-5-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*3-5H,2H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;26*-2/p+4
InChIKeyFVCGLNKQBWHQPZ-UHFFFAOYSA-R
MW1764.32 g/mol
LogP-0.01
Rot. Bonds6

About bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))

bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-)) (PubChem CID 139197136) has the molecular formula C30H52Mo8N12O26-48 and a molecular weight of 1764.32 g/mol. Its IUPAC name is bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-)).

Molecular Properties

Compound Namebis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))
PubChem CID139197136
Molecular FormulaC30H52Mo8N12O26-48
Molecular Weight1764.32 g/mol
Exact Mass1779.58
IUPAC Namebis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))
SMILESCC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CCn1ccnc1.CCn1ccnc1.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/6C5H8N2.8Mo.26O/c6*1-2-7-4-3-6-5-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*3-5H,2H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;26*-2/p+4
InChIKeyFVCGLNKQBWHQPZ-UHFFFAOYSA-R
XLogP-0.01
TPSA855.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001764.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))?
The IUPAC name of bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-)) (CID 139197136) is bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-)).
What is the SMILES notation for bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))?
The canonical SMILES for bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-)) is CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.CCn1ccnc1.CCn1ccnc1.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].
What is the InChIKey of bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))?
The InChIKey is FVCGLNKQBWHQPZ-UHFFFAOYSA-R. The full InChI is InChI=1S/6C5H8N2.8Mo.26O/c6*1-2-7-4-3-6-5-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*3-5H,2H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;26*-2/p+4.
What are the key properties of bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))?
bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-)) has a molecular weight of 1764.32 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-)) is sourced from PubChem (CID 139197136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).