[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C60H96N2 — CID 87822126

IUPAC[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCC
InChIInChI=1S/C60H96N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-44-58-57(43-12-8-4)59(55-51-47-54(48-52-55)42-39-37-16-14-10-6-2)62(61)60(58)56-49-45-53(46-50-56)41-11-7-3/h45-52H,5-39,41-43H2,1-4H3
InChIKeyLHAFPZWLWASQNX-UHFFFAOYSA-N
MW845.44 g/mol
LogP20.07
Rot. Bonds39

About [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87822126) has the molecular formula C60H96N2 and a molecular weight of 845.44 g/mol. Its IUPAC name is [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87822126
Molecular FormulaC60H96N2
Molecular Weight845.44 g/mol
Exact Mass844.76
IUPAC Name[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCC
InChIInChI=1S/C60H96N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-44-58-57(43-12-8-4)59(55-51-47-54(48-52-55)42-39-37-16-14-10-6-2)62(61)60(58)56-49-45-53(46-50-56)41-11-7-3/h45-52H,5-39,41-43H2,1-4H3
InChIKeyLHAFPZWLWASQNX-UHFFFAOYSA-N
XLogP20.07
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.44
LogP ≤ 520.07
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-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide
CID 87820586
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
[4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818656
[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
[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87822164
carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758
[3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819593

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87822126) is [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCC.
What is the InChIKey of [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is LHAFPZWLWASQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-44-58-57(43-12-8-4)59(55-51-47-54(48-52-55)42-39-37-16-14-10-6-2)62(61)60(58)56-49-45-53(46-50-56)41-11-7-3/h45-52H,5-39,41-43H2,1-4H3.
What are the key properties of [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 845.44 g/mol, XLogP of 20.07, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87822126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).