[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide

C42H64N2 — CID 87819615

IUPAC[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cc(CCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCC)c2)=C1
InChIInChI=1S/C42H64N2/c1-6-11-16-19-24-36-27-34(22-14-9-4)29-39(30-36)41-33-38(26-21-18-13-8-3)42(44(41)43)40-31-35(23-15-10-5)28-37(32-40)25-20-17-12-7-2/h27-33H,6-26H2,1-5H3
InChIKeyGWNHPMBVVDZVJJ-UHFFFAOYSA-N
MW596.99 g/mol
LogP13.39
Rot. Bonds23

About [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819615) has the molecular formula C42H64N2 and a molecular weight of 596.99 g/mol. Its IUPAC name is [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87819615
Molecular FormulaC42H64N2
Molecular Weight596.99 g/mol
Exact Mass596.51
IUPAC Name[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cc(CCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCC)c2)=C1
InChIInChI=1S/C42H64N2/c1-6-11-16-19-24-36-27-34(22-14-9-4)29-39(30-36)41-33-38(26-21-18-13-8-3)42(44(41)43)40-31-35(23-15-10-5)28-37(32-40)25-20-17-12-7-2/h27-33H,6-26H2,1-5H3
InChIKeyGWNHPMBVVDZVJJ-UHFFFAOYSA-N
XLogP13.39
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 513.39
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

[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
[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-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87819828
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
CID 87820358
[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821781
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87821645

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87819615) is [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCC1=C(c2cc(CCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCC)c2)=C1.
What is the InChIKey of [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is GWNHPMBVVDZVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2/c1-6-11-16-19-24-36-27-34(22-14-9-4)29-39(30-36)41-33-38(26-21-18-13-8-3)42(44(41)43)40-31-35(23-15-10-5)28-37(32-40)25-20-17-12-7-2/h27-33H,6-26H2,1-5H3.
What are the key properties of [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 596.99 g/mol, XLogP of 13.39, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).