[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)

C42H66N2Ni — CID 87819006

About [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)

[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) (PubChem CID 87819006) has the molecular formula C42H66N2Ni and a molecular weight of 657.70 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
• PubChem CID: 87819006
• Molecular Formula: C42H66N2Ni
• Molecular Weight: 657.70 g/mol
• Exact Mass: 656.46
• IUPAC Name: [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
• SMILES: CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
• InChI: InChI=1S/C28H36N2.2C7H15.Ni/c1-4-7-12-22-14-10-17-24(19-22)27-21-26(16-9-6-3)28(30(27)29)25-18-11-15-23(20-25)13-8-5-2;2*1-3-5-7-6-4-2;/h10-11,14-15,17-21H,4-9,12-13,16H2,1-3H3;2*1,3-7H2,2H3;/q;2*-1;+2
• InChIKey: YIWBULSEINNFBW-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 25.31 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	13.94
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)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?

The IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) (CID 87819006) is [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+).

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

The canonical SMILES for [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) is CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2].

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

The InChIKey is YIWBULSEINNFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2.2C7H15.Ni/c1-4-7-12-22-14-10-17-24(19-22)27-21-26(16-9-6-3)28(30(27)29)25-18-11-15-23(20-25)13-8-5-2;2*1-3-5-7-6-4-2;/h10-11,14-15,17-21H,4-9,12-13,16H2,1-3H3;2*1,3-7H2,2H3;/q;2*-1;+2.

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

[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) has a molecular weight of 657.70 g/mol, XLogP of 13.94, 19 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)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) is sourced from PubChem (CID 87819006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).