[3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)

C74H110N2Pd — CID 87823188

IUPAC[3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)
SMILESCCC=CCCc1ccc(CCCCCCCCCCCCCC)cc1C1=CC(CCCC)=C(c2cc(CCCCCCCCCCCCCC)ccc2CCC=CCC)[N+]1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Pd+2]
InChIInChI=1S/C60H96N2.2C7H7.Pd/c1-6-11-16-20-22-24-26-28-30-32-34-36-40-52-45-47-54(43-38-18-13-8-3)57(49-52)59-51-56(42-15-10-5)60(62(59)61)58-50-53(46-48-55(58)44-39-19-14-9-4)41-37-35-33-31-29-27-25-23-21-17-12-7-2;2*1-7-5-3-2-4-6-7;/h13-14,18-19,45-51H,6-12,15-17,20-44H2,1-5H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyCFTWZEASTNHTFV-UHFFFAOYSA-N
MW1134.13 g/mol
LogP23.70
Rot. Bonds39

About [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)

[3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+) (PubChem CID 87823188) has the molecular formula C74H110N2Pd and a molecular weight of 1134.13 g/mol. Its IUPAC name is [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+).

Molecular Properties

Compound Name[3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)
PubChem CID87823188
Molecular FormulaC74H110N2Pd
Molecular Weight1134.13 g/mol
Exact Mass1132.77
IUPAC Name[3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)
SMILESCCC=CCCc1ccc(CCCCCCCCCCCCCC)cc1C1=CC(CCCC)=C(c2cc(CCCCCCCCCCCCCC)ccc2CCC=CCC)[N+]1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Pd+2]
InChIInChI=1S/C60H96N2.2C7H7.Pd/c1-6-11-16-20-22-24-26-28-30-32-34-36-40-52-45-47-54(43-38-18-13-8-3)57(49-52)59-51-56(42-15-10-5)60(62(59)61)58-50-53(46-48-55(58)44-39-19-14-9-4)41-37-35-33-31-29-27-25-23-21-17-12-7-2;2*1-7-5-3-2-4-6-7;/h13-14,18-19,45-51H,6-12,15-17,20-44H2,1-5H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyCFTWZEASTNHTFV-UHFFFAOYSA-N
XLogP23.70
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.13
LogP ≤ 523.70
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821652
[3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87823319
[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817468
[5-(3-butylphenyl)-2-(2-octacos-3-enylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819516
[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
CID 87817810
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87818818
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819463

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)?
The IUPAC name of [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+) (CID 87823188) is [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+).
What is the SMILES notation for [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)?
The canonical SMILES for [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+) is CCC=CCCc1ccc(CCCCCCCCCCCCCC)cc1C1=CC(CCCC)=C(c2cc(CCCCCCCCCCCCCC)ccc2CCC=CCC)[N+]1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Pd+2].
What is the InChIKey of [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)?
The InChIKey is CFTWZEASTNHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96N2.2C7H7.Pd/c1-6-11-16-20-22-24-26-28-30-32-34-36-40-52-45-47-54(43-38-18-13-8-3)57(49-52)59-51-56(42-15-10-5)60(62(59)61)58-50-53(46-48-55(58)44-39-19-14-9-4)41-37-35-33-31-29-27-25-23-21-17-12-7-2;2*1-7-5-3-2-4-6-7;/h13-14,18-19,45-51H,6-12,15-17,20-44H2,1-5H3;2*2-6H,1H2;/q;2*-1;+2.
What are the key properties of [3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)?
[3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+) has a molecular weight of 1134.13 g/mol, XLogP of 23.70, 39 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(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+) is sourced from PubChem (CID 87823188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).