bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)

C77H138N4Pd — CID 87819666

IUPACbis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1.C[N-]C.C[N-]C.[Pd+2]
InChIInChI=1S/C73H126N2.2C2H6N.Pd/c1-8-15-22-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-55-67-62-72(68-58-63(51-44-23-16-9-2)70(56-49-27-20-13-6)64(59-68)52-45-24-17-10-3)75(74)73(67)69-60-65(53-46-25-18-11-4)71(57-50-28-21-14-7)66(61-69)54-47-26-19-12-5;2*1-3-2;/h58-62H,8-57H2,1-7H3;2*1-2H3;/q;2*-1;+2
InChIKeyXJALKYUTNUGQGS-UHFFFAOYSA-N
MW1226.40 g/mol
LogP26.28
Rot. Bonds52

About bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)

bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) (PubChem CID 87819666) has the molecular formula C77H138N4Pd and a molecular weight of 1226.40 g/mol. Its IUPAC name is bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+).

Molecular Properties

Compound Namebis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
PubChem CID87819666
Molecular FormulaC77H138N4Pd
Molecular Weight1226.40 g/mol
Exact Mass1225.00
IUPAC Namebis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1.C[N-]C.C[N-]C.[Pd+2]
InChIInChI=1S/C73H126N2.2C2H6N.Pd/c1-8-15-22-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-55-67-62-72(68-58-63(51-44-23-16-9-2)70(56-49-27-20-13-6)64(59-68)52-45-24-17-10-3)75(74)73(67)69-60-65(53-46-25-18-11-4)71(57-50-28-21-14-7)66(61-69)54-47-26-19-12-5;2*1-3-2;/h58-62H,8-57H2,1-7H3;2*1-2H3;/q;2*-1;+2
InChIKeyXJALKYUTNUGQGS-UHFFFAOYSA-N
XLogP26.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds52
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.40
LogP ≤ 526.28
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(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818797
[3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818304
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-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
[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-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+)
CID 87820968
[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821812
[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 bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?
The IUPAC name of bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) (CID 87819666) is bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+).
What is the SMILES notation for bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?
The canonical SMILES for bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) is CCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1.C[N-]C.C[N-]C.[Pd+2].
What is the InChIKey of bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?
The InChIKey is XJALKYUTNUGQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H126N2.2C2H6N.Pd/c1-8-15-22-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-55-67-62-72(68-58-63(51-44-23-16-9-2)70(56-49-27-20-13-6)64(59-68)52-45-24-17-10-3)75(74)73(67)69-60-65(53-46-25-18-11-4)71(57-50-28-21-14-7)66(61-69)54-47-26-19-12-5;2*1-3-2;/h58-62H,8-57H2,1-7H3;2*1-2H3;/q;2*-1;+2.
What are the key properties of bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?
bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) has a molecular weight of 1226.40 g/mol, XLogP of 26.28, 52 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) is sourced from PubChem (CID 87819666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).