7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)

C80H126N2NiO8 — CID 173149076

About 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)

7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) (PubChem CID 173149076) has the molecular formula C80H126N2NiO8 and a molecular weight of 1302.59 g/mol. Its IUPAC name is 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+).

Molecular Properties

• Compound Name: 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
• PubChem CID: 173149076
• Molecular Formula: C80H126N2NiO8
• Molecular Weight: 1302.59 g/mol
• Exact Mass: 1300.89
• IUPAC Name: 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
• SMILES: CCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.CCCCCc1c(CCCC)cc(O)c([O-])c1C(=O)O.CCCCCc1c(CCCC)cc(O)c([O-])c1C(=O)O.[Ni+2]
• InChI: InChI=1S/C48H80N2.2C16H24O4.Ni/c1-7-13-19-21-22-28-34-48(50-46-39-43(31-25-17-11-5)36-44(40-46)32-26-18-12-6)47(33-27-20-14-8-2)49-45-37-41(29-23-15-9-3)35-42(38-45)30-24-16-10-4;2*1-3-5-7-9-12-11(8-6-4-2)10-13(17)15(18)14(12)16(19)20;/h35-40H,7-34H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b49-47+,50-48+
• InChIKey: PWDCZPXHQLOCQD-FFMICHHYSA-L
• XLogP: 22.66
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.59
LogP ≤ 5	22.66
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(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

The IUPAC name of 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) (CID 173149076) is 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+).

What is the SMILES notation for 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

The canonical SMILES for 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) is CCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCC)=N/c1cc(CCCCC)cc(CCCCC)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 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

The InChIKey is PWDCZPXHQLOCQD-FFMICHHYSA-L. The full InChI is InChI=1S/C48H80N2.2C16H24O4.Ni/c1-7-13-19-21-22-28-34-48(50-46-39-43(31-25-17-11-5)36-44(40-46)32-26-18-12-6)47(33-27-20-14-8-2)49-45-37-41(29-23-15-9-3)35-42(38-45)30-24-16-10-4;2*1-3-5-7-9-12-11(8-6-4-2)10-13(17)15(18)14(12)16(19)20;/h35-40H,7-34H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b49-47+,50-48+;;;.

What are the key properties of 7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?

7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) has a molecular weight of 1302.59 g/mol, XLogP of 22.66, 47 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(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) is sourced from PubChem (CID 173149076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).