[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide

C58H92N2 — CID 87822717

IUPAC[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCC)C(CCCCCC)=C(c2cccc(CCCCCC)c2)[N+]1=[N-]
InChIInChI=1S/C58H92N2/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-44-52-45-39-40-48-54(52)58-56(47-12-8-4)55(49-38-15-11-7-3)57(60(58)59)53-46-41-43-51(50-53)42-36-14-10-6-2/h39-41,43,45-46,48,50H,5-33,36-38,42,44,47,49H2,1-4H3
InChIKeyVEUZMGKBXCEJPI-UHFFFAOYSA-N
MW817.39 g/mol
LogP19.29
Rot. Bonds37

About [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87822717) has the molecular formula C58H92N2 and a molecular weight of 817.39 g/mol. Its IUPAC name is [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87822717
Molecular FormulaC58H92N2
Molecular Weight817.39 g/mol
Exact Mass816.73
IUPAC Name[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCC)C(CCCCCC)=C(c2cccc(CCCCCC)c2)[N+]1=[N-]
InChIInChI=1S/C58H92N2/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-44-52-45-39-40-48-54(52)58-56(47-12-8-4)55(49-38-15-11-7-3)57(60(58)59)53-46-41-43-51(50-53)42-36-14-10-6-2/h39-41,43,45-46,48,50H,5-33,36-38,42,44,47,49H2,1-4H3
InChIKeyVEUZMGKBXCEJPI-UHFFFAOYSA-N
XLogP19.29
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.39
LogP ≤ 519.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
CID 173204464
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
CID 87819322
[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819463
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822027

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87822717) is [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCC)C(CCCCCC)=C(c2cccc(CCCCCC)c2)[N+]1=[N-].
What is the InChIKey of [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is VEUZMGKBXCEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H92N2/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-44-52-45-39-40-48-54(52)58-56(47-12-8-4)55(49-38-15-11-7-3)57(60(58)59)53-46-41-43-51(50-53)42-36-14-10-6-2/h39-41,43,45-46,48,50H,5-33,36-38,42,44,47,49H2,1-4H3.
What are the key properties of [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 817.39 g/mol, XLogP of 19.29, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87822717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).