[5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide

C37H54N2 — CID 87818212

IUPAC[5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(CCCCCC)cc(C2=C(C)C=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C37H54N2/c1-6-10-14-16-20-32-24-33(21-17-15-11-7-2)28-35(27-32)37-29(5)22-36(39(37)38)34-25-30(18-12-8-3)23-31(26-34)19-13-9-4/h22-28H,6-21H2,1-5H3
InChIKeyKPZMKFBPKXTOJF-UHFFFAOYSA-N
MW526.85 g/mol
LogP11.44
Rot. Bonds18

About [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide

[5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818212) has the molecular formula C37H54N2 and a molecular weight of 526.85 g/mol. Its IUPAC name is [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818212
Molecular FormulaC37H54N2
Molecular Weight526.85 g/mol
Exact Mass526.43
IUPAC Name[5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(CCCCCC)cc(C2=C(C)C=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C37H54N2/c1-6-10-14-16-20-32-24-33(21-17-15-11-7-2)28-35(27-32)37-29(5)22-36(39(37)38)34-25-30(18-12-8-3)23-31(26-34)19-13-9-4/h22-28H,6-21H2,1-5H3
InChIKeyKPZMKFBPKXTOJF-UHFFFAOYSA-N
XLogP11.44
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 511.44
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

[2,5-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-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821781
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[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
[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel
CID 87818934
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87821645
[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87819828

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide (CID 87818212) is [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cc(CCCCCC)cc(C2=C(C)C=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KPZMKFBPKXTOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2/c1-6-10-14-16-20-32-24-33(21-17-15-11-7-2)28-35(27-32)37-29(5)22-36(39(37)38)34-25-30(18-12-8-3)23-31(26-34)19-13-9-4/h22-28H,6-21H2,1-5H3.
What are the key properties of [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide?
[5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 526.85 g/mol, XLogP of 11.44, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).