[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)

C62H106N2Ni — CID 87821068

About [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)

[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) (PubChem CID 87821068) has the molecular formula C62H106N2Ni and a molecular weight of 938.24 g/mol. Its IUPAC name is [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
• PubChem CID: 87821068
• Molecular Formula: C62H106N2Ni
• Molecular Weight: 938.24 g/mol
• Exact Mass: 936.77
• IUPAC Name: [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
• SMILES: CCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CCCC.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C36H52N2.2C13H27.Ni/c1-5-9-13-14-15-16-20-34-33(19-12-8-4)35(31-25-21-29(22-26-31)17-10-6-2)38(37)36(34)32-27-23-30(24-28-32)18-11-7-3;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h21-28H,5-20H2,1-4H3;2*1,3-13H2,2H3;/q;2*-1;+2
• InChIKey: SZCHPZDNTJPTII-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 25.31 Ų
• Rotatable Bonds: 38
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.24
LogP ≤ 5	21.74
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-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?

The IUPAC name of [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) (CID 87821068) is [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane).

What is the SMILES notation for [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?

The canonical SMILES for [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) is CCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CCCC.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?

The InChIKey is SZCHPZDNTJPTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C13H27.Ni/c1-5-9-13-14-15-16-20-34-33(19-12-8-4)35(31-25-21-29(22-26-31)17-10-6-2)38(37)36(34)32-27-23-30(24-28-32)18-11-7-3;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h21-28H,5-20H2,1-4H3;2*1,3-13H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?

[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) has a molecular weight of 938.24 g/mol, XLogP of 21.74, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) is sourced from PubChem (CID 87821068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).