[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide

C51H78N2 — CID 87820908

IUPAC[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC
InChIInChI=1S/C51H78N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-41-49-48(40-30-14-10-6-2)50(46-38-32-36-44(42-46)34-11-7-3)53(52)51(49)47-39-33-37-45(43-47)35-12-8-4/h32-33,36-39,42-43H,5-30,34-35,40H2,1-4H3
InChIKeyOICIJIXPXUHMFX-UHFFFAOYSA-N
MW719.20 g/mol
LogP16.56
Rot. Bonds30

About [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820908) has the molecular formula C51H78N2 and a molecular weight of 719.20 g/mol. Its IUPAC name is [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87820908
Molecular FormulaC51H78N2
Molecular Weight719.20 g/mol
Exact Mass718.62
IUPAC Name[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC
InChIInChI=1S/C51H78N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-41-49-48(40-30-14-10-6-2)50(46-38-32-36-44(42-46)34-11-7-3)53(52)51(49)47-39-33-37-45(43-47)35-12-8-4/h32-33,36-39,42-43H,5-30,34-35,40H2,1-4H3
InChIKeyOICIJIXPXUHMFX-UHFFFAOYSA-N
XLogP16.56
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.20
LogP ≤ 516.56
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

[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
CID 87818241
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87821185
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87820908) is [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC.
What is the InChIKey of [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is OICIJIXPXUHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-41-49-48(40-30-14-10-6-2)50(46-38-32-36-44(42-46)34-11-7-3)53(52)51(49)47-39-33-37-45(43-47)35-12-8-4/h32-33,36-39,42-43H,5-30,34-35,40H2,1-4H3.
What are the key properties of [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 719.20 g/mol, XLogP of 16.56, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).