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

C49H82N4Ni — CID 87820968

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

[3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+) (PubChem CID 87820968) has the molecular formula C49H82N4Ni and a molecular weight of 785.92 g/mol. Its IUPAC name is [3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+)
• PubChem CID: 87820968
• Molecular Formula: C49H82N4Ni
• Molecular Weight: 785.92 g/mol
• Exact Mass: 784.59
• IUPAC Name: [3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+)
• SMILES: CCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1.CC[N-]CC.CC[N-]CC.[Ni+2]
• InChI: InChI=1S/C41H62N2.2C4H10N.Ni/c1-8-15-22-33-26-36(27-34(23-16-9-2)39(33)25-18-11-4)40-30-35(24-17-10-3)41(43(40)42)37-28-31(19-12-5)38(21-14-7)32(29-37)20-13-6;2*1-3-5-4-2;/h26-30H,8-25H2,1-7H3;2*3-4H2,1-2H3;/q;2*-1;+2
• InChIKey: IKEUEILKMSLDKG-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 53.51 Ų
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	15.36
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+) (CID 87820968) is [3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+).

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

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

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

The InChIKey is IKEUEILKMSLDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2.2C4H10N.Ni/c1-8-15-22-33-26-36(27-34(23-16-9-2)39(33)25-18-11-4)40-30-35(24-17-10-3)41(43(40)42)37-28-31(19-12-5)38(21-14-7)32(29-37)20-13-6;2*1-3-5-4-2;/h26-30H,8-25H2,1-7H3;2*3-4H2,1-2H3;/q;2*-1;+2.

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

[3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+) has a molecular weight of 785.92 g/mol, XLogP of 15.36, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+) is sourced from PubChem (CID 87820968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).