[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)

C69H120N2Ni — CID 87820160

About [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)

[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) (PubChem CID 87820160) has the molecular formula C69H120N2Ni and a molecular weight of 1036.43 g/mol. Its IUPAC name is [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane).

Molecular Properties

• Compound Name: [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
• PubChem CID: 87820160
• Molecular Formula: C69H120N2Ni
• Molecular Weight: 1036.43 g/mol
• Exact Mass: 1034.88
• IUPAC Name: [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
• SMILES: CCCCCCCCc1cccc(C2=CC(CCCC)=C(c3ccc(CCCCC)cc3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C33H46N2.2C18H37.Ni/c1-4-7-10-11-12-14-17-28-18-15-20-30(25-28)32-26-31(19-9-6-3)33(35(32)34)29-23-21-27(22-24-29)16-13-8-5-2;2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h15,18,20-26H,4-14,16-17,19H2,1-3H3;2*1,3-18H2,2H3;/q;2*-1;+2
• InChIKey: WNSOFARKUUILDM-UHFFFAOYSA-N
• XLogP: 24.47
• TPSA: 25.31 Ų
• Rotatable Bonds: 46
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.43
LogP ≤ 5	24.47
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-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

The IUPAC name of [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) (CID 87820160) is [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane).

What is the SMILES notation for [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

The canonical SMILES for [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) is CCCCCCCCc1cccc(C2=CC(CCCC)=C(c3ccc(CCCCC)cc3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

The InChIKey is WNSOFARKUUILDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2.2C18H37.Ni/c1-4-7-10-11-12-14-17-28-18-15-20-30(25-28)32-26-31(19-9-6-3)33(35(32)34)29-23-21-27(22-24-29)16-13-8-5-2;2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h15,18,20-26H,4-14,16-17,19H2,1-3H3;2*1,3-18H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) has a molecular weight of 1036.43 g/mol, XLogP of 24.47, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) is sourced from PubChem (CID 87820160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).