carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C46H74N2Ni — CID 87820816

About carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87820816) has the molecular formula C46H74N2Ni and a molecular weight of 713.80 g/mol. Its IUPAC name is carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

• Compound Name: carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• PubChem CID: 87820816
• Molecular Formula: C46H74N2Ni
• Molecular Weight: 713.80 g/mol
• Exact Mass: 712.52
• IUPAC Name: carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• SMILES: CCCCCCCCCCCC1=C(c2cccc(CCCCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1C.[CH3-].[CH3-].[Ni+2]
• InChI: InChI=1S/C44H68N2.2CH3.Ni/c1-5-8-11-14-17-18-19-22-25-34-42-37(4)43(40-32-26-30-38(35-40)28-23-20-15-12-9-6-2)46(45)44(42)41-33-27-31-39(36-41)29-24-21-16-13-10-7-3;;;/h26-27,30-33,35-36H,5-25,28-29,34H2,1-4H3;2*1H3;/q;2*-1;+2
• InChIKey: GJXBDZMLSVURNO-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 25.31 Ų
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.80
LogP ≤ 5	15.50
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 carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The IUPAC name of carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87820816) is carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).

What is the SMILES notation for carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The canonical SMILES for carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCCCCCCC1=C(c2cccc(CCCCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1C.[CH3-].[CH3-].[Ni+2].

What is the InChIKey of carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The InChIKey is GJXBDZMLSVURNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2.2CH3.Ni/c1-5-8-11-14-17-18-19-22-25-34-42-37(4)43(40-32-26-30-38(35-40)28-23-20-15-12-9-6-2)46(45)44(42)41-33-27-31-39(36-41)29-24-21-16-13-10-7-3;;;/h26-27,30-33,35-36H,5-25,28-29,34H2,1-4H3;2*1H3;/q;2*-1;+2.

What are the key properties of carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 713.80 g/mol, XLogP of 15.50, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87820816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).