[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel

C46H76N2NiO2 — CID 87818934

IUPAC[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel
SMILESCCCCCCc1cc(CCCC)cc(C2=CC(CC)=C(c3cc(CCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.CCCCO.CCCCO.[Ni]
InChIInChI=1S/C38H56N2.2C4H10O.Ni/c1-6-11-15-17-21-32-23-30(19-13-8-3)25-35(26-32)37-29-34(10-5)38(40(37)39)36-27-31(20-14-9-4)24-33(28-36)22-18-16-12-7-2;2*1-2-3-4-5;/h23-29H,6-22H2,1-5H3;2*5H,2-4H2,1H3;
InChIKeyUVJAOCKBWGVIRI-UHFFFAOYSA-N
MW747.82 g/mol
LogP13.38
Rot. Bonds23

About [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel

[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel (PubChem CID 87818934) has the molecular formula C46H76N2NiO2 and a molecular weight of 747.82 g/mol. Its IUPAC name is [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel.

Molecular Properties

Compound Name[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel
PubChem CID87818934
Molecular FormulaC46H76N2NiO2
Molecular Weight747.82 g/mol
Exact Mass746.53
IUPAC Name[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel
SMILESCCCCCCc1cc(CCCC)cc(C2=CC(CC)=C(c3cc(CCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.CCCCO.CCCCO.[Ni]
InChIInChI=1S/C38H56N2.2C4H10O.Ni/c1-6-11-15-17-21-32-23-30(19-13-8-3)25-35(26-32)37-29-34(10-5)38(40(37)39)36-27-31(20-14-9-4)24-33(28-36)22-18-16-12-7-2;2*1-2-3-4-5;/h23-29H,6-22H2,1-5H3;2*5H,2-4H2,1H3;
InChIKeyUVJAOCKBWGVIRI-UHFFFAOYSA-N
XLogP13.38
TPSA65.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 513.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821781
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
CID 87820358
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87821851
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
CID 87822894
butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817914
[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87817362

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel?
The IUPAC name of [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel (CID 87818934) is [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel.
What is the SMILES notation for [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel?
The canonical SMILES for [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel is CCCCCCc1cc(CCCC)cc(C2=CC(CC)=C(c3cc(CCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.CCCCO.CCCCO.[Ni].
What is the InChIKey of [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel?
The InChIKey is UVJAOCKBWGVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2.2C4H10O.Ni/c1-6-11-15-17-21-32-23-30(19-13-8-3)25-35(26-32)37-29-34(10-5)38(40(37)39)36-27-31(20-14-9-4)24-33(28-36)22-18-16-12-7-2;2*1-2-3-4-5;/h23-29H,6-22H2,1-5H3;2*5H,2-4H2,1H3;.
What are the key properties of [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel?
[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel has a molecular weight of 747.82 g/mol, XLogP of 13.38, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel is sourced from PubChem (CID 87818934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).