carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C53H84N2Ni — CID 87823225

About carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87823225) has the molecular formula C53H84N2Ni and a molecular weight of 807.96 g/mol. Its IUPAC name is carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

• Compound Name: carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• PubChem CID: 87823225
• Molecular Formula: C53H84N2Ni
• Molecular Weight: 807.96 g/mol
• Exact Mass: 806.60
• IUPAC Name: carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• SMILES: CCCCCCCCCCCCCCCCC#CCCCc1ccccc1C1=CC(CCCCCCCC)=C(c2ccc(CCCCCC)cc2)[N+]1=[N-].[CH3-].[CH3-].[Ni+2]
• InChI: InChI=1S/C51H78N2.2CH3.Ni/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-36-46-37-33-34-39-49(46)50-44-48(38-32-28-14-11-8-5-2)51(53(50)52)47-42-40-45(41-43-47)35-30-12-9-6-3;;;/h33-34,37,39-44H,4-25,28-32,35-36,38H2,1-3H3;2*1H3;/q;2*-1;+2
• InChIKey: FPLDQBJTUOVBAS-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 25.31 Ų
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.96
LogP ≤ 5	17.46
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 carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The IUPAC name of carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87823225) is carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).

What is the SMILES notation for carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The canonical SMILES for carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCCCCCCCCCCCC#CCCCc1ccccc1C1=CC(CCCCCCCC)=C(c2ccc(CCCCCC)cc2)[N+]1=[N-].[CH3-].[CH3-].[Ni+2].

What is the InChIKey of carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The InChIKey is FPLDQBJTUOVBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N2.2CH3.Ni/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-36-46-37-33-34-39-49(46)50-44-48(38-32-28-14-11-8-5-2)51(53(50)52)47-42-40-45(41-43-47)35-30-12-9-6-3;;;/h33-34,37,39-44H,4-25,28-32,35-36,38H2,1-3H3;2*1H3;/q;2*-1;+2.

What are the key properties of carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 807.96 g/mol, XLogP of 17.46, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87823225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).