bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))

C46H56Mo6N6O19-36 — CID 139157775

About bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))

bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-)) (PubChem CID 139157775) has the molecular formula C46H56Mo6N6O19-36 and a molecular weight of 1572.62 g/mol. Its IUPAC name is bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-)).

Molecular Properties

• Compound Name: bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))
• PubChem CID: 139157775
• Molecular Formula: C46H56Mo6N6O19-36
• Molecular Weight: 1572.62 g/mol
• Exact Mass: 1583.81
• IUPAC Name: bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))
• SMILES: CC#N.CC#N.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.[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]
• InChI: InChI=1S/2C21H25N2.2C2H3N.6Mo.19O/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;/h2*7-13H,1-6H3;2*1H3;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+1;;;;;;;;;19*-2
• InChIKey: QCIKXNSSUJNTCY-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 606.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1572.62
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))?

The IUPAC name of bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-)) (CID 139157775) is bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-)).

What is the SMILES notation for bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))?

The canonical SMILES for bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-)) is CC#N.CC#N.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.[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].

What is the InChIKey of bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))?

The InChIKey is QCIKXNSSUJNTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25N2.2C2H3N.6Mo.19O/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;/h2*7-13H,1-6H3;2*1H3;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+1;;;;;;;;;19*-2.

What are the key properties of bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))?

bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-)) has a molecular weight of 1572.62 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-)) is sourced from PubChem (CID 139157775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).