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

C96H174N2Ni — CID 87817100

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

[3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) (PubChem CID 87817100) has the molecular formula C96H174N2Ni and a molecular weight of 1415.15 g/mol. Its IUPAC name is [3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
• PubChem CID: 87817100
• Molecular Formula: C96H174N2Ni
• Molecular Weight: 1415.15 g/mol
• Exact Mass: 1413.30
• IUPAC Name: [3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
• SMILES: CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C44H68N2.2C26H53.Ni/c1-9-17-19-20-28-42-41(27-18-10-2)43(37-29-33(21-11-3)39(25-15-7)34(30-37)22-12-4)46(45)44(42)38-31-35(23-13-5)40(26-16-8)36(32-38)24-14-6;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-32H,9-28H2,1-8H3;2*1,3-26H2,2H3;/q;2*-1;+2
• InChIKey: WVKTVBHTEMQFMB-UHFFFAOYSA-N
• XLogP: 34.14
• TPSA: 25.31 Ų
• Rotatable Bonds: 68
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1415.15
LogP ≤ 5	34.14
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-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)?

The IUPAC name of [3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) (CID 87817100) is [3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+).

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

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

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

The InChIKey is WVKTVBHTEMQFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2.2C26H53.Ni/c1-9-17-19-20-28-42-41(27-18-10-2)43(37-29-33(21-11-3)39(25-15-7)34(30-37)22-12-4)46(45)44(42)38-31-35(23-13-5)40(26-16-8)36(32-38)24-14-6;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-32H,9-28H2,1-8H3;2*1,3-26H2,2H3;/q;2*-1;+2.

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

[3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) has a molecular weight of 1415.15 g/mol, XLogP of 34.14, 68 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) is sourced from PubChem (CID 87817100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).