[3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)

C49H80N2Ni — CID 87823097

About [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)

[3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+) (PubChem CID 87823097) has the molecular formula C49H80N2Ni and a molecular weight of 755.89 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)
• PubChem CID: 87823097
• Molecular Formula: C49H80N2Ni
• Molecular Weight: 755.89 g/mol
• Exact Mass: 754.57
• IUPAC Name: [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)
• SMILES: CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1C.[CH2-]CCCCCCCCC.[CH2-]CCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C29H38N2.2C10H21.Ni/c1-5-8-13-23-15-11-17-25(20-23)28-22(4)27(19-10-7-3)29(31(28)30)26-18-12-16-24(21-26)14-9-6-2;2*1-3-5-7-9-10-8-6-4-2;/h11-12,15-18,20-21H,5-10,13-14,19H2,1-4H3;2*1,3-10H2,2H3;/q;2*-1;+2
• InChIKey: RUNSACBTEDNOGQ-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 25.31 Ų
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	16.67
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)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)?

The IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+) (CID 87823097) is [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+).

What is the SMILES notation for [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)?

The canonical SMILES for [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+) is CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1C.[CH2-]CCCCCCCCC.[CH2-]CCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)?

The InChIKey is RUNSACBTEDNOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2.2C10H21.Ni/c1-5-8-13-23-15-11-17-25(20-23)28-22(4)27(19-10-7-3)29(31(28)30)26-18-12-16-24(21-26)14-9-6-2;2*1-3-5-7-9-10-8-6-4-2;/h11-12,15-18,20-21H,5-10,13-14,19H2,1-4H3;2*1,3-10H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)?

[3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+) has a molecular weight of 755.89 g/mol, XLogP of 16.67, 25 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)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+) is sourced from PubChem (CID 87823097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).