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

C95H172N2Ni — CID 87822448

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

[3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+) (PubChem CID 87822448) has the molecular formula C95H172N2Ni and a molecular weight of 1401.13 g/mol. Its IUPAC name is [3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+)
• PubChem CID: 87822448
• Molecular Formula: C95H172N2Ni
• Molecular Weight: 1401.13 g/mol
• Exact Mass: 1399.29
• IUPAC Name: [3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+)
• SMILES: CCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C41H62N2.2C27H55.Ni/c1-8-15-22-33-28-37(29-34(23-16-9-2)39(33)25-18-11-4)41-35(24-17-10-3)30-40(43(41)42)36-26-31(19-12-5)38(21-14-7)32(27-36)20-13-6;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*1,3-27H2,2H3;/q;2*-1;+2
• InChIKey: JFBUAQMFJBPTKV-UHFFFAOYSA-N
• XLogP: 33.75
• TPSA: 25.31 Ų
• Rotatable Bonds: 68
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.13
LogP ≤ 5	33.75
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-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+)?

The IUPAC name of [3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+) (CID 87822448) is [3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+).

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

The canonical SMILES for [3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+) is CCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].

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

The InChIKey is JFBUAQMFJBPTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2.2C27H55.Ni/c1-8-15-22-33-28-37(29-34(23-16-9-2)39(33)25-18-11-4)41-35(24-17-10-3)30-40(43(41)42)36-26-31(19-12-5)38(21-14-7)32(27-36)20-13-6;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*1,3-27H2,2H3;/q;2*-1;+2.

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

[3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+) has a molecular weight of 1401.13 g/mol, XLogP of 33.75, 68 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+) is sourced from PubChem (CID 87822448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).