[3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)

C85H148N2Ni — CID 87819646

About [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)

[3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) (PubChem CID 87819646) has the molecular formula C85H148N2Ni and a molecular weight of 1256.83 g/mol. Its IUPAC name is [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane).

Molecular Properties

• Compound Name: [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
• PubChem CID: 87819646
• Molecular Formula: C85H148N2Ni
• Molecular Weight: 1256.83 g/mol
• Exact Mass: 1255.10
• IUPAC Name: [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
• SMILES: CCCCCCCCCCCCCCCCCCCC=CCCCc1ccccc1C1=C(C)C(CCCC)=C(c2ccccc2CCCC=CCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2]
• InChI: InChI=1S/C69H114N2.2C8H17.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-55-63-57-51-53-60-66(63)68-62(4)65(59-10-7-3)69(71(68)70)67-61-54-52-58-64(67)56-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;2*1-3-5-7-8-6-4-2;/h43-46,51-54,57-58,60-61H,5-42,47-50,55-56,59H2,1-4H3;2*1,3-8H2,2H3;/q;2*-1;+2
• InChIKey: KDVBHCIYWUEIRH-UHFFFAOYSA-N
• XLogP: 30.27
• TPSA: 25.31 Ų
• Rotatable Bonds: 59
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1256.83
LogP ≤ 5	30.27
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?

The IUPAC name of [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) (CID 87819646) is [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane).

What is the SMILES notation for [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?

The canonical SMILES for [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) is CCCCCCCCCCCCCCCCCCCC=CCCCc1ccccc1C1=C(C)C(CCCC)=C(c2ccccc2CCCC=CCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?

The InChIKey is KDVBHCIYWUEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H114N2.2C8H17.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-55-63-57-51-53-60-66(63)68-62(4)65(59-10-7-3)69(71(68)70)67-61-54-52-58-64(67)56-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;2*1-3-5-7-8-6-4-2;/h43-46,51-54,57-58,60-61H,5-42,47-50,55-56,59H2,1-4H3;2*1,3-8H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?

[3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) has a molecular weight of 1256.83 g/mol, XLogP of 30.27, 59 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) is sourced from PubChem (CID 87819646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).