[2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)

C85H144N2Ni — CID 87820821

About [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)

[2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne) (PubChem CID 87820821) has the molecular formula C85H144N2Ni and a molecular weight of 1252.79 g/mol. Its IUPAC name is [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne).

Molecular Properties

• Compound Name: [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)
• PubChem CID: 87820821
• Molecular Formula: C85H144N2Ni
• Molecular Weight: 1252.79 g/mol
• Exact Mass: 1251.07
• IUPAC Name: [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)
• SMILES: CCCCCCCCc1cc(CCCC)cc(C2=C(CC)C(CCCCC)=C(c3cc(CCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[C-]#CCCCCCCCCCCCCCCCCC.[C-]#CCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C47H74N2.2C19H35.Ni/c1-7-13-18-20-22-25-29-40-32-38(27-16-10-4)34-42(36-40)46-44(12-6)45(31-24-15-9-3)47(49(46)48)43-35-39(28-17-11-5)33-41(37-43)30-26-23-21-19-14-8-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h32-37H,7-31H2,1-6H3;2*3,5-19H2,1H3;/q;2*-1;+2
• InChIKey: PUFZZKHYVPWTPV-UHFFFAOYSA-N
• XLogP: 29.01
• TPSA: 25.31 Ų
• Rotatable Bonds: 57
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.79
LogP ≤ 5	29.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)?

The IUPAC name of [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne) (CID 87820821) is [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne).

What is the SMILES notation for [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)?

The canonical SMILES for [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne) is CCCCCCCCc1cc(CCCC)cc(C2=C(CC)C(CCCCC)=C(c3cc(CCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[C-]#CCCCCCCCCCCCCCCCCC.[C-]#CCCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)?

The InChIKey is PUFZZKHYVPWTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N2.2C19H35.Ni/c1-7-13-18-20-22-25-29-40-32-38(27-16-10-4)34-42(36-40)46-44(12-6)45(31-24-15-9-3)47(49(46)48)43-35-39(28-17-11-5)33-41(37-43)30-26-23-21-19-14-8-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h32-37H,7-31H2,1-6H3;2*3,5-19H2,1H3;/q;2*-1;+2.

What are the key properties of [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)?

[2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne) has a molecular weight of 1252.79 g/mol, XLogP of 29.01, 57 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne) is sourced from PubChem (CID 87820821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).