[3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)

C72H124N2Ni — CID 87822662

About [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)

[3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) (PubChem CID 87822662) has the molecular formula C72H124N2Ni and a molecular weight of 1076.49 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
• PubChem CID: 87822662
• Molecular Formula: C72H124N2Ni
• Molecular Weight: 1076.49 g/mol
• Exact Mass: 1074.91
• IUPAC Name: [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ni+2]
• InChI: InChI=1S/C54H86N2.2C9H19.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-52-51(43-12-8-4)53(49-41-35-39-47(45-49)37-10-6-2)56(55)54(52)50-42-36-40-48(46-50)38-11-7-3;2*1-3-5-7-9-8-6-4-2;/h34-36,39-42,44-46H,5-33,37-38,43H2,1-4H3;2*1,3-9H2,2H3;/q;2*-1;+2
• InChIKey: KFQBMUNZRRILRI-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 25.31 Ų
• Rotatable Bonds: 47
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.49
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

The IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) (CID 87822662) is [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane).

What is the SMILES notation for [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

The canonical SMILES for [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) is CCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

The InChIKey is KFQBMUNZRRILRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86N2.2C9H19.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-52-51(43-12-8-4)53(49-41-35-39-47(45-49)37-10-6-2)56(55)54(52)50-42-36-40-48(46-50)38-11-7-3;2*1-3-5-7-9-8-6-4-2;/h34-36,39-42,44-46H,5-33,37-38,43H2,1-4H3;2*1,3-9H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

[3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) has a molecular weight of 1076.49 g/mol, XLogP of 25.42, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) is sourced from PubChem (CID 87822662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).