[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel

C35H50N2Ni — CID 87820834

IUPAC[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCC1=C(c2cc(C)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(CCCC)c2)=C1CCCC.[Ni]
InChIInChI=1S/C35H50N2.Ni/c1-7-11-15-19-33-32(18-14-10-4)34(30-22-26(5)20-28(24-30)16-12-8-2)37(36)35(33)31-23-27(6)21-29(25-31)17-13-9-3;/h20-25H,7-19H2,1-6H3;
InChIKeyFCYBOWVZEOJZAZ-UHFFFAOYSA-N
MW557.49 g/mol
LogP10.93
Rot. Bonds15

About [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel

[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87820834) has the molecular formula C35H50N2Ni and a molecular weight of 557.49 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
PubChem CID87820834
Molecular FormulaC35H50N2Ni
Molecular Weight557.49 g/mol
Exact Mass556.33
IUPAC Name[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCC1=C(c2cc(C)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(CCCC)c2)=C1CCCC.[Ni]
InChIInChI=1S/C35H50N2.Ni/c1-7-11-15-19-33-32(18-14-10-4)34(30-22-26(5)20-28(24-30)16-12-8-2)37(36)35(33)31-23-27(6)21-29(25-31)17-13-9-3;/h20-25H,7-19H2,1-6H3;
InChIKeyFCYBOWVZEOJZAZ-UHFFFAOYSA-N
XLogP10.93
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 510.93
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818741
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821081
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)
CID 87820281
[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87818858
[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819932
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
CID 87817044
[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
CID 87818515
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87821347
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87820528
[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87819713
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87821851

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
The IUPAC name of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel (CID 87820834) is [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel.
What is the SMILES notation for [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
The canonical SMILES for [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCC1=C(c2cc(C)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(CCCC)c2)=C1CCCC.[Ni].
What is the InChIKey of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
The InChIKey is FCYBOWVZEOJZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2.Ni/c1-7-11-15-19-33-32(18-14-10-4)34(30-22-26(5)20-28(24-30)16-12-8-2)37(36)35(33)31-23-27(6)21-29(25-31)17-13-9-3;/h20-25H,7-19H2,1-6H3;.
What are the key properties of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 557.49 g/mol, XLogP of 10.93, 15 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(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87820834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).