5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)

C107H176N2NiO8 — CID 173149460

About 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)

5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+) (PubChem CID 173149460) has the molecular formula C107H176N2NiO8 and a molecular weight of 1677.28 g/mol. Its IUPAC name is 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+).

Molecular Properties

• Compound Name: 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)
• PubChem CID: 173149460
• Molecular Formula: C107H176N2NiO8
• Molecular Weight: 1677.28 g/mol
• Exact Mass: 1675.28
• IUPAC Name: 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc1.CCc1ccc(O)c([O-])c1C(=O)O.CCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
• InChI: InChI=1S/C89H158N2.2C9H10O4.Ni/c1-5-9-13-16-19-22-25-28-31-34-37-40-41-44-47-50-53-56-59-62-65-68-71-75-89(91-87-82-78-85(79-83-87)73-70-67-64-61-58-55-52-49-46-43-39-36-33-30-27-24-21-18-15-11-7-3)88(74-12-8-4)90-86-80-76-84(77-81-86)72-69-66-63-60-57-54-51-48-45-42-38-35-32-29-26-23-20-17-14-10-6-2;2*1-2-5-3-4-6(10)8(11)7(5)9(12)13;/h76-83H,5-70,72-74H2,1-4H3;2*3-4,10-11H,2H2,1H3,(H,12,13);/q;;;+2/p-2/b90-88+,91-89+
• InChIKey: YQRFHUZSJCTUJH-MDBKMFKFSA-L
• XLogP: 33.29
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 75
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1677.28
LogP ≤ 5	33.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)?

The IUPAC name of 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+) (CID 173149460) is 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+).

What is the SMILES notation for 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)?

The canonical SMILES for 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc1.CCc1ccc(O)c([O-])c1C(=O)O.CCc1ccc(O)c([O-])c1C(=O)O.[Ni+2].

What is the InChIKey of 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)?

The InChIKey is YQRFHUZSJCTUJH-MDBKMFKFSA-L. The full InChI is InChI=1S/C89H158N2.2C9H10O4.Ni/c1-5-9-13-16-19-22-25-28-31-34-37-40-41-44-47-50-53-56-59-62-65-68-71-75-89(91-87-82-78-85(79-83-87)73-70-67-64-61-58-55-52-49-46-43-39-36-33-30-27-24-21-18-15-11-7-3)88(74-12-8-4)90-86-80-76-84(77-81-86)72-69-66-63-60-57-54-51-48-45-42-38-35-32-29-26-23-20-17-14-10-6-2;2*1-2-5-3-4-6(10)8(11)7(5)9(12)13;/h76-83H,5-70,72-74H2,1-4H3;2*3-4,10-11H,2H2,1H3,(H,12,13);/q;;;+2/p-2/b90-88+,91-89+;;;.

What are the key properties of 5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)?

5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+) has a molecular weight of 1677.28 g/mol, XLogP of 33.29, 75 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(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+) is sourced from PubChem (CID 173149460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).