7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)

C72H110N2NiO8 — CID 173149259

About 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)

7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+) (PubChem CID 173149259) has the molecular formula C72H110N2NiO8 and a molecular weight of 1190.37 g/mol. Its IUPAC name is 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+).

Molecular Properties

• Compound Name: 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)
• PubChem CID: 173149259
• Molecular Formula: C72H110N2NiO8
• Molecular Weight: 1190.37 g/mol
• Exact Mass: 1188.76
• IUPAC Name: 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)
• SMILES: CCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.[Ni+2]
• InChI: InChI=1S/C40H64N2.2C16H24O4.Ni/c1-7-13-15-17-18-20-26-40(42-38-30-28-34(22-10-4)36(32-38)24-12-6)39(25-19-16-14-8-2)41-37-29-27-33(21-9-3)35(31-37)23-11-5;2*1-3-5-7-8-11-10-13(17)15(18)14(16(19)20)12(11)9-6-4-2;/h27-32H,7-26H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b41-39+,42-40+
• InChIKey: VOXZRCSCNJHZCI-IZOAXSFUSA-L
• XLogP: 19.54
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.37
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)?

The IUPAC name of 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+) (CID 173149259) is 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+).

What is the SMILES notation for 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)?

The canonical SMILES for 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+) is CCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.[Ni+2].

What is the InChIKey of 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)?

The InChIKey is VOXZRCSCNJHZCI-IZOAXSFUSA-L. The full InChI is InChI=1S/C40H64N2.2C16H24O4.Ni/c1-7-13-15-17-18-20-26-40(42-38-30-28-34(22-10-4)36(32-38)24-12-6)39(25-19-16-14-8-2)41-37-29-27-33(21-9-3)35(31-37)23-11-5;2*1-3-5-7-8-11-10-13(17)15(18)14(16(19)20)12(11)9-6-4-2;/h27-32H,7-26H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b41-39+,42-40+;;;.

What are the key properties of 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)?

7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+) has a molecular weight of 1190.37 g/mol, XLogP of 19.54, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+) is sourced from PubChem (CID 173149259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).