[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)

C50H82N2Ni — CID 87821849

IUPAC[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
SMILESCCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3ccc(CCCCC)cc3)[N+]2=[N-])cc1.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2]
InChIInChI=1S/C34H48N2.2C8H17.Ni/c1-5-9-13-15-27-19-23-29(24-20-27)33-31(17-11-7-3)32(18-12-8-4)34(36(33)35)30-25-21-28(22-26-30)16-14-10-6-2;2*1-3-5-7-8-6-4-2;/h19-26H,5-18H2,1-4H3;2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyGNAAMPJBZFEFOE-UHFFFAOYSA-N
MW769.91 g/mol
LogP17.06
Rot. Bonds26

About [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)

[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) (PubChem CID 87821849) has the molecular formula C50H82N2Ni and a molecular weight of 769.91 g/mol. Its IUPAC name is [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane).

Molecular Properties

Compound Name[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
PubChem CID87821849
Molecular FormulaC50H82N2Ni
Molecular Weight769.91 g/mol
Exact Mass768.58
IUPAC Name[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
SMILESCCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3ccc(CCCCC)cc3)[N+]2=[N-])cc1.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2]
InChIInChI=1S/C34H48N2.2C8H17.Ni/c1-5-9-13-15-27-19-23-29(24-20-27)33-31(17-11-7-3)32(18-12-8-4)34(36(33)35)30-25-21-28(22-26-30)16-14-10-6-2;2*1-3-5-7-8-6-4-2;/h19-26H,5-18H2,1-4H3;2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyGNAAMPJBZFEFOE-UHFFFAOYSA-N
XLogP17.06
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 517.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87821068
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)
CID 87821216
carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758
[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87819811
[3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87822682
[2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87818638
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87820670
[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87818481

Frequently Asked Questions

What is the IUPAC name of [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
The IUPAC name of [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) (CID 87821849) is [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane).
What is the SMILES notation for [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
The canonical SMILES for [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) is CCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3ccc(CCCCC)cc3)[N+]2=[N-])cc1.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2].
What is the InChIKey of [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
The InChIKey is GNAAMPJBZFEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2.2C8H17.Ni/c1-5-9-13-15-27-19-23-29(24-20-27)33-31(17-11-7-3)32(18-12-8-4)34(36(33)35)30-25-21-28(22-26-30)16-14-10-6-2;2*1-3-5-7-8-6-4-2;/h19-26H,5-18H2,1-4H3;2*1,3-8H2,2H3;/q;2*-1;+2.
What are the key properties of [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) has a molecular weight of 769.91 g/mol, XLogP of 17.06, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) is sourced from PubChem (CID 87821849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).