5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)

C66H98N2NiO8 — CID 173149226

About 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)

5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) (PubChem CID 173149226) has the molecular formula C66H98N2NiO8 and a molecular weight of 1106.21 g/mol. Its IUPAC name is 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+).

Molecular Properties

• Compound Name: 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
• PubChem CID: 173149226
• Molecular Formula: C66H98N2NiO8
• Molecular Weight: 1106.21 g/mol
• Exact Mass: 1104.67
• IUPAC Name: 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
• SMILES: CCCCC(=N\c1cc(CCC)cc(CCC)c1)/C(CCCC)=N/c1cc(CCC)cc(CCC)c1.CCCCCc1c(CCCC)cc(O)c([O-])c1C(=O)O.CCCCCc1c(CCCC)cc(O)c([O-])c1C(=O)O.[Ni+2]
• InChI: InChI=1S/C34H52N2.2C16H24O4.Ni/c1-7-13-19-33(35-31-23-27(15-9-3)21-28(24-31)16-10-4)34(20-14-8-2)36-32-25-29(17-11-5)22-30(26-32)18-12-6;2*1-3-5-7-9-12-11(8-6-4-2)10-13(17)15(18)14(12)16(19)20;/h21-26H,7-20H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b35-33+,36-34+
• InChIKey: MQQVTKOQZZVGPL-BCYCOXNYSA-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 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

The IUPAC name of 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) (CID 173149226) is 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+).

What is the SMILES notation for 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

The canonical SMILES for 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) is CCCCC(=N\c1cc(CCC)cc(CCC)c1)/C(CCCC)=N/c1cc(CCC)cc(CCC)c1.CCCCCc1c(CCCC)cc(O)c([O-])c1C(=O)O.CCCCCc1c(CCCC)cc(O)c([O-])c1C(=O)O.[Ni+2].

What is the InChIKey of 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

The InChIKey is MQQVTKOQZZVGPL-BCYCOXNYSA-L. The full InChI is InChI=1S/C34H52N2.2C16H24O4.Ni/c1-7-13-19-33(35-31-23-27(15-9-3)21-28(24-31)16-10-4)34(20-14-8-2)36-32-25-29(17-11-5)22-30(26-32)18-12-6;2*1-3-5-7-9-12-11(8-6-4-2)10-13(17)15(18)14(12)16(19)20;/h21-26H,7-20H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b35-33+,36-34+;;;.

What are the key properties of 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);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 5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) is sourced from PubChem (CID 173149226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).