[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

C51H84N2Ni — CID 87820647

About [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (PubChem CID 87820647) has the molecular formula C51H84N2Ni and a molecular weight of 783.94 g/mol. Its IUPAC name is [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• PubChem CID: 87820647
• Molecular Formula: C51H84N2Ni
• Molecular Weight: 783.94 g/mol
• Exact Mass: 782.60
• IUPAC Name: [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• SMILES: CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Ni+2]
• InChI: InChI=1S/C47H74N2.2C2H5.Ni/c1-9-17-22-23-31-45-44(30-21-13-5)46(41-34-38(27-18-10-2)43(29-20-12-4)39(35-41)28-19-11-3)49(48)47(45)40-32-36(24-14-6)42(26-16-8)37(33-40)25-15-7;2*1-2;/h32-35H,9-31H2,1-8H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: VBTLVOJYYFPKQI-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 25.31 Ų
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	16.58
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-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The IUPAC name of [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (CID 87820647) is [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

What is the SMILES notation for [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The canonical SMILES for [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Ni+2].

What is the InChIKey of [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The InChIKey is VBTLVOJYYFPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N2.2C2H5.Ni/c1-9-17-22-23-31-45-44(30-21-13-5)46(41-34-38(27-18-10-2)43(29-20-12-4)39(35-41)28-19-11-3)49(48)47(45)40-32-36(24-14-6)42(26-16-8)37(33-40)25-15-7;2*1-2;/h32-35H,9-31H2,1-8H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) has a molecular weight of 783.94 g/mol, XLogP of 16.58, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is sourced from PubChem (CID 87820647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).