[3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)

C73H110N2Ni — CID 87821838

About [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)

[3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) (PubChem CID 87821838) has the molecular formula C73H110N2Ni and a molecular weight of 1074.39 g/mol. Its IUPAC name is [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
• PubChem CID: 87821838
• Molecular Formula: C73H110N2Ni
• Molecular Weight: 1074.39 g/mol
• Exact Mass: 1072.80
• IUPAC Name: [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2]
• InChI: InChI=1S/C59H96N2.2C7H7.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-49-57-56(48-12-8-4)58(54-46-40-44-52(50-54)42-11-7-3)61(60)59(57)55-47-41-45-53(51-55)43-38-14-10-6-2;2*1-7-5-3-2-4-6-7;/h39-41,44-47,49-51H,5-38,42-43,48H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2
• InChIKey: YZNMIPUTHZKVPY-UHFFFAOYSA-N
• XLogP: 23.97
• TPSA: 25.31 Ų
• Rotatable Bonds: 40
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.39
LogP ≤ 5	23.97
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-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?

The IUPAC name of [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) (CID 87821838) is [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+).

What is the SMILES notation for [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?

The canonical SMILES for [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2].

What is the InChIKey of [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?

The InChIKey is YZNMIPUTHZKVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H96N2.2C7H7.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-49-57-56(48-12-8-4)58(54-46-40-44-52(50-54)42-11-7-3)61(60)59(57)55-47-41-45-53(51-55)43-38-14-10-6-2;2*1-7-5-3-2-4-6-7;/h39-41,44-47,49-51H,5-38,42-43,48H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2.

What are the key properties of [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?

[3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) has a molecular weight of 1074.39 g/mol, XLogP of 23.97, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3-butylphenyl)-5-(3-hexylphenyl)-4-nonacos-1-enylpyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) is sourced from PubChem (CID 87821838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).