[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)

C52H86N2Ni — CID 87821070

About [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)

[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) (PubChem CID 87821070) has the molecular formula C52H86N2Ni and a molecular weight of 797.97 g/mol. Its IUPAC name is [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+).

Molecular Properties

• Compound Name: [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
• PubChem CID: 87821070
• Molecular Formula: C52H86N2Ni
• Molecular Weight: 797.97 g/mol
• Exact Mass: 796.61
• IUPAC Name: [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
• SMILES: CCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCCC.[CH2-]CCC.[CH2-]CCC.[Ni+2]
• InChI: InChI=1S/C44H68N2.2C4H9.Ni/c1-7-13-19-21-27-41-42(28-22-20-14-8-2)44(40-33-37(25-17-11-5)30-38(34-40)26-18-12-6)46(45)43(41)39-31-35(23-15-9-3)29-36(32-39)24-16-10-4;2*1-3-4-2;/h29-34H,7-28H2,1-6H3;2*1,3-4H2,2H3;/q;2*-1;+2
• InChIKey: OBXARUIJSIRPMA-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 25.31 Ų
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.97
LogP ≤ 5	17.41
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 [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?

The IUPAC name of [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) (CID 87821070) is [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+).

What is the SMILES notation for [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?

The canonical SMILES for [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) is CCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCCC.[CH2-]CCC.[CH2-]CCC.[Ni+2].

What is the InChIKey of [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?

The InChIKey is OBXARUIJSIRPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2.2C4H9.Ni/c1-7-13-19-21-27-41-42(28-22-20-14-8-2)44(40-33-37(25-17-11-5)30-38(34-40)26-18-12-6)46(45)43(41)39-31-35(23-15-9-3)29-36(32-39)24-16-10-4;2*1-3-4-2;/h29-34H,7-28H2,1-6H3;2*1,3-4H2,2H3;/q;2*-1;+2.

What are the key properties of [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?

[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) has a molecular weight of 797.97 g/mol, XLogP of 17.41, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) is sourced from PubChem (CID 87821070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).