21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel

C63H104N2Ni — CID 87910563

About 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel

21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel (PubChem CID 87910563) has the molecular formula C63H104N2Ni and a molecular weight of 948.23 g/mol. Its IUPAC name is 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel.

Molecular Properties

• Compound Name: 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel
• PubChem CID: 87910563
• Molecular Formula: C63H104N2Ni
• Molecular Weight: 948.23 g/mol
• Exact Mass: 946.76
• IUPAC Name: 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel
• SMILES: CCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCC)cc1)/C(C#CCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
• InChI: InChI=1S/C63H104N2.Ni/c1-6-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-49-63(65-61-55-52-58(46-9-4)59(56-61)47-10-5)62(64-60-53-50-57(45-8-3)51-54-60)48-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-7-2;/h43,48,50-56H,6-42,45-47H2,1-5H3;/b48-43?,64-62+,65-63+
• InChIKey: WGTSJPGYMGCAPM-FDELMLHYSA-N
• XLogP: 21.25
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.23
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel?

The IUPAC name of 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel (CID 87910563) is 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel.

What is the SMILES notation for 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel?

The canonical SMILES for 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel is CCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCC)cc1)/C(C#CCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni].

What is the InChIKey of 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel?

The InChIKey is WGTSJPGYMGCAPM-FDELMLHYSA-N. The full InChI is InChI=1S/C63H104N2.Ni/c1-6-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-49-63(65-61-55-52-58(46-9-4)59(56-61)47-10-5)62(64-60-53-50-57(45-8-3)51-54-60)48-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-7-2;/h43,48,50-56H,6-42,45-47H2,1-5H3;/b48-43?,64-62+,65-63+;.

What are the key properties of 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel?

21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel has a molecular weight of 948.23 g/mol, XLogP of 21.25, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel is sourced from PubChem (CID 87910563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).