3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)

C66H98N2NiO8 — CID 173149433

About 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)

3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+) (PubChem CID 173149433) has the molecular formula C66H98N2NiO8 and a molecular weight of 1106.21 g/mol. Its IUPAC name is 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+).

Molecular Properties

• Compound Name: 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)
• PubChem CID: 173149433
• Molecular Formula: C66H98N2NiO8
• Molecular Weight: 1106.21 g/mol
• Exact Mass: 1104.67
• IUPAC Name: 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)
• SMILES: CCCCCc1cc(CCCCC)cc(/N=C(CC)/C(CCCC)=N/c2cc(CCCCC)cc(CCCCC)c2)c1.CCCc1cc(O)c([O-])c(C(=O)O)c1CCC.CCCc1cc(O)c([O-])c(C(=O)O)c1CCC.[Ni+2]
• InChI: InChI=1S/C40H64N2.2C13H18O4.Ni/c1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42-38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4;2*1-3-5-8-7-10(14)12(15)11(13(16)17)9(8)6-4-2;/h27-32H,7-26H2,1-6H3;2*7,14-15H,3-6H2,1-2H3,(H,16,17);/q;;;+2/p-2/b41-39+,42-40+
• InChIKey: XMQOSOVROWKWDO-IZOAXSFUSA-L
• XLogP: 17.20
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.21
LogP ≤ 5	17.20
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 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)?

The IUPAC name of 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+) (CID 173149433) is 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+).

What is the SMILES notation for 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)?

The canonical SMILES for 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+) is CCCCCc1cc(CCCCC)cc(/N=C(CC)/C(CCCC)=N/c2cc(CCCCC)cc(CCCCC)c2)c1.CCCc1cc(O)c([O-])c(C(=O)O)c1CCC.CCCc1cc(O)c([O-])c(C(=O)O)c1CCC.[Ni+2].

What is the InChIKey of 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)?

The InChIKey is XMQOSOVROWKWDO-IZOAXSFUSA-L. The full InChI is InChI=1S/C40H64N2.2C13H18O4.Ni/c1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42-38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4;2*1-3-5-8-7-10(14)12(15)11(13(16)17)9(8)6-4-2;/h27-32H,7-26H2,1-6H3;2*7,14-15H,3-6H2,1-2H3,(H,16,17);/q;;;+2/p-2/b41-39+,42-40+;;;.

What are the key properties of 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)?

3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+) has a molecular weight of 1106.21 g/mol, XLogP of 17.20, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+) is sourced from PubChem (CID 173149433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).