[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide

C68H116N2 — CID 87818797

IUPAC[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCc1c(CCCC)cc(C2=CC(CCCC)=C(c3cc(CCCC)c(CCCCCCCCCCCCCCCC)c(CCCC)c3)[N+]2=[N-])cc1CCCC
InChIInChI=1S/C68H116N2/c1-8-15-22-24-26-28-30-32-34-36-38-40-42-44-51-65-58(46-17-10-3)53-63(54-59(65)47-18-11-4)67-57-62(50-21-14-7)68(70(67)69)64-55-60(48-19-12-5)66(61(56-64)49-20-13-6)52-45-43-41-39-37-35-33-31-29-27-25-23-16-9-2/h53-57H,8-52H2,1-7H3
InChIKeyUVYWXZNCMAXLCV-UHFFFAOYSA-N
MW961.69 g/mol
LogP23.09
Rot. Bonds47

About [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818797) has the molecular formula C68H116N2 and a molecular weight of 961.69 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87818797
Molecular FormulaC68H116N2
Molecular Weight961.69 g/mol
Exact Mass960.91
IUPAC Name[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCc1c(CCCC)cc(C2=CC(CCCC)=C(c3cc(CCCC)c(CCCCCCCCCCCCCCCC)c(CCCC)c3)[N+]2=[N-])cc1CCCC
InChIInChI=1S/C68H116N2/c1-8-15-22-24-26-28-30-32-34-36-38-40-42-44-51-65-58(46-17-10-3)53-63(54-59(65)47-18-11-4)67-57-62(50-21-14-7)68(70(67)69)64-55-60(48-19-12-5)66(61(56-64)49-20-13-6)52-45-43-41-39-37-35-33-31-29-27-25-23-16-9-2/h53-57H,8-52H2,1-7H3
InChIKeyUVYWXZNCMAXLCV-UHFFFAOYSA-N
XLogP23.09
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.69
LogP ≤ 523.09
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-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818304
bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819666
[3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
CID 87823361
[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819308
bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818653
[3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel
CID 87823072
[3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+)
CID 87822448
[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821812
[3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+)
CID 87820968
[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

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818797) is [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCc1c(CCCC)cc(C2=CC(CCCC)=C(c3cc(CCCC)c(CCCCCCCCCCCCCCCC)c(CCCC)c3)[N+]2=[N-])cc1CCCC.
What is the InChIKey of [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is UVYWXZNCMAXLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H116N2/c1-8-15-22-24-26-28-30-32-34-36-38-40-42-44-51-65-58(46-17-10-3)53-63(54-59(65)47-18-11-4)67-57-62(50-21-14-7)68(70(67)69)64-55-60(48-19-12-5)66(61(56-64)49-20-13-6)52-45-43-41-39-37-35-33-31-29-27-25-23-16-9-2/h53-57H,8-52H2,1-7H3.
What are the key properties of [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 961.69 g/mol, XLogP of 23.09, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).