bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane

C70H68N6NiO8 — CID 139126669

About bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane

bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane (PubChem CID 139126669) has the molecular formula C70H68N6NiO8 and a molecular weight of 1180.04 g/mol. Its IUPAC name is bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane.

Molecular Properties

• Compound Name: bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane
• PubChem CID: 139126669
• Molecular Formula: C70H68N6NiO8
• Molecular Weight: 1180.04 g/mol
• Exact Mass: 1178.45
• IUPAC Name: bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane
• SMILES: C1CCOC1.C1CCOC1.Cc1nc2ccccc2n1Cc1ccc(C(N)=O)cc1.Cc1nc2ccccc2n1Cc1ccc(C(N)=O)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2]
• InChI: InChI=1S/2C16H15N3O.2C15H12O2.2C4H8O.Ni/c2*1-11-18-14-4-2-3-5-15(14)19(11)10-12-6-8-13(9-7-12)16(17)20;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-4-5-3-1;/h2*2-9H,10H2,1H3,(H2,17,20);2*1-11,16H;2*1-4H2;/q;;;;;;+2/p-2/b;;2*14-11-
• InChIKey: CKBQVAXJOJZENT-UGVPRELYSA-L
• XLogP: 11.12
• TPSA: 220.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.04
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane?

The IUPAC name of bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane (CID 139126669) is bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane.

What is the SMILES notation for bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane?

The canonical SMILES for bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane is C1CCOC1.C1CCOC1.Cc1nc2ccccc2n1Cc1ccc(C(N)=O)cc1.Cc1nc2ccccc2n1Cc1ccc(C(N)=O)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].

What is the InChIKey of bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane?

The InChIKey is CKBQVAXJOJZENT-UGVPRELYSA-L. The full InChI is InChI=1S/2C16H15N3O.2C15H12O2.2C4H8O.Ni/c2*1-11-18-14-4-2-3-5-15(14)19(11)10-12-6-8-13(9-7-12)16(17)20;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-4-5-3-1;/h2*2-9H,10H2,1H3,(H2,17,20);2*1-11,16H;2*1-4H2;/q;;;;;;+2/p-2/b;;2*14-11-;;;.

What are the key properties of bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane?

bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane has a molecular weight of 1180.04 g/mol, XLogP of 11.12, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxolane is sourced from PubChem (CID 139126669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).