(E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel

C81H142N2Ni — CID 87876108

About (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel

(E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel (PubChem CID 87876108) has the molecular formula C81H142N2Ni and a molecular weight of 1202.73 g/mol. Its IUPAC name is (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel.

Molecular Properties

• Compound Name: (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel
• PubChem CID: 87876108
• Molecular Formula: C81H142N2Ni
• Molecular Weight: 1202.73 g/mol
• Exact Mass: 1201.05
• IUPAC Name: (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel
• SMILES: CCCC/C=C/c1cccc(/N=C(CCCCCCCCCCCCCCCCCCCC)/C(/C=C/CCCCCCCCCCCCCCCCCCCCCC)=N/c2cccc(CCCCCCCCCCCCCCCCC)c2)c1.[Ni]
• InChI: InChI=1S/C81H142N2.Ni/c1-5-9-13-17-20-23-26-29-32-34-36-37-38-39-41-44-47-50-53-56-59-63-73-81(83-79-71-65-69-77(75-79)67-61-57-54-51-48-45-42-31-28-25-22-19-15-11-7-3)80(82-78-70-64-68-76(74-78)66-60-16-12-8-4)72-62-58-55-52-49-46-43-40-35-33-30-27-24-21-18-14-10-6-2;/h60,63-66,68-71,73-75H,5-59,61-62,67,72H2,1-4H3;/b66-60+,73-63+,82-80+,83-81+
• InChIKey: IVSUMVRVAXDUFQ-LYYCFDCCSA-N
• XLogP: 29.35
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 64
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1202.73
LogP ≤ 5	29.35
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel?

The IUPAC name of (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel (CID 87876108) is (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel.

What is the SMILES notation for (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel?

The canonical SMILES for (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel is CCCC/C=C/c1cccc(/N=C(CCCCCCCCCCCCCCCCCCCC)/C(/C=C/CCCCCCCCCCCCCCCCCCCCCC)=N/c2cccc(CCCCCCCCCCCCCCCCC)c2)c1.[Ni].

What is the InChIKey of (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel?

The InChIKey is IVSUMVRVAXDUFQ-LYYCFDCCSA-N. The full InChI is InChI=1S/C81H142N2.Ni/c1-5-9-13-17-20-23-26-29-32-34-36-37-38-39-41-44-47-50-53-56-59-63-73-81(83-79-71-65-69-77(75-79)67-61-57-54-51-48-45-42-31-28-25-22-19-15-11-7-3)80(82-78-70-64-68-76(74-78)66-60-16-12-8-4)72-62-58-55-52-49-46-43-40-35-33-30-27-24-21-18-14-10-6-2;/h60,63-66,68-71,73-75H,5-59,61-62,67,72H2,1-4H3;/b66-60+,73-63+,82-80+,83-81+;.

What are the key properties of (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel?

(E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel has a molecular weight of 1202.73 g/mol, XLogP of 29.35, 64 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel is sourced from PubChem (CID 87876108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).