5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel

C40H60N2NiO4 — CID 87912142

About 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel

5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel (PubChem CID 87912142) has the molecular formula C40H60N2NiO4 and a molecular weight of 691.62 g/mol. Its IUPAC name is 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel.

Molecular Properties

• Compound Name: 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel
• PubChem CID: 87912142
• Molecular Formula: C40H60N2NiO4
• Molecular Weight: 691.62 g/mol
• Exact Mass: 690.39
• IUPAC Name: 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel
• SMILES: CCCCCCCCCC#CC(=N\c1cc(C)cc(C)c1)/C(CCCCCCCC)=N/c1ccc(CC(O)C(O)C(O)CO)cc1.[Ni]
• InChI: InChI=1S/C40H60N2O4.Ni/c1-5-7-9-11-13-14-15-17-19-21-37(42-35-27-31(3)26-32(4)28-35)36(20-18-16-12-10-8-6-2)41-34-24-22-33(23-25-34)29-38(44)40(46)39(45)30-43;/h22-28,38-40,43-46H,5-18,20,29-30H2,1-4H3;/b41-36+,42-37+
• InChIKey: JEAGRWOGPOEGHJ-APWFGHLVSA-N
• XLogP: 8.66
• TPSA: 105.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.62
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel?

The IUPAC name of 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel (CID 87912142) is 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel.

What is the SMILES notation for 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel?

The canonical SMILES for 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel is CCCCCCCCCC#CC(=N\c1cc(C)cc(C)c1)/C(CCCCCCCC)=N/c1ccc(CC(O)C(O)C(O)CO)cc1.[Ni].

What is the InChIKey of 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel?

The InChIKey is JEAGRWOGPOEGHJ-APWFGHLVSA-N. The full InChI is InChI=1S/C40H60N2O4.Ni/c1-5-7-9-11-13-14-15-17-19-21-37(42-35-27-31(3)26-32(4)28-35)36(20-18-16-12-10-8-6-2)41-34-24-22-33(23-25-34)29-38(44)40(46)39(45)30-43;/h22-28,38-40,43-46H,5-18,20,29-30H2,1-4H3;/b41-36+,42-37+;.

What are the key properties of 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel?

5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel has a molecular weight of 691.62 g/mol, XLogP of 8.66, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel is sourced from PubChem (CID 87912142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).