[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)

C95H170N2Ni — CID 87820479

About [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)

[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) (PubChem CID 87820479) has the molecular formula C95H170N2Ni and a molecular weight of 1399.11 g/mol. Its IUPAC name is [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
• PubChem CID: 87820479
• Molecular Formula: C95H170N2Ni
• Molecular Weight: 1399.11 g/mol
• Exact Mass: 1397.27
• IUPAC Name: [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
• SMILES: CCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C61H100N2.2C17H35.Ni/c1-7-13-19-22-25-26-27-28-29-30-31-32-33-36-39-45-59-58(44-18-12-6)60(56-48-52(40-16-10-4)46-53(49-56)41-17-11-5)63(62)61(59)57-50-54(42-37-34-23-20-14-8-2)47-55(51-57)43-38-35-24-21-15-9-3;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h39,45-51H,7-38,40-44H2,1-6H3;2*1,3-17H2,2H3;/q;2*-1;+2
• InChIKey: QKMSMWOCEZRUAQ-UHFFFAOYSA-N
• XLogP: 33.96
• TPSA: 25.31 Ų
• Rotatable Bonds: 68
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1399.11
LogP ≤ 5	33.96
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-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

The IUPAC name of [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) (CID 87820479) is [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+).

What is the SMILES notation for [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

The canonical SMILES for [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) is CCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

The InChIKey is QKMSMWOCEZRUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H100N2.2C17H35.Ni/c1-7-13-19-22-25-26-27-28-29-30-31-32-33-36-39-45-59-58(44-18-12-6)60(56-48-52(40-16-10-4)46-53(49-56)41-17-11-5)63(62)61(59)57-50-54(42-37-34-23-20-14-8-2)47-55(51-57)43-38-35-24-21-15-9-3;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h39,45-51H,7-38,40-44H2,1-6H3;2*1,3-17H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) has a molecular weight of 1399.11 g/mol, XLogP of 33.96, 68 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) is sourced from PubChem (CID 87820479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).