[2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium

C122H206N4NiO2Pd — CID 173204809

IUPAC[2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium
SMILESCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)=C1CCCCCCCC.CCCCCc1cc(CCCCC)cc(C2=C(CC)C(CCCC)=C(c3cc(CCCCC)cc(CCCCC)c3)[N+]2=[N-])c1.CO.CO.[Ni].[Pd]
InChIInChI=1S/C78H134N2.C42H64N2.2CH4O.Ni.Pd/c1-7-13-19-25-31-32-33-34-35-36-37-38-39-40-41-42-43-44-50-56-62-76-75(61-55-49-30-24-18-12-6)77(73-65-69(57-51-45-26-20-14-8-2)63-70(66-73)58-52-46-27-21-15-9-3)80(79)78(76)74-67-71(59-53-47-28-22-16-10-4)64-72(68-74)60-54-48-29-23-17-11-5;1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42(44(41)43)38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4;2*1-2;;/h56,62-68H,7-55,57-61H2,1-6H3;27-32H,7-26H2,1-6H3;2*2H,1H3;;
InChIKeyCEDBJIKEGXBLIM-UHFFFAOYSA-N
MW1926.13 g/mol
LogP39.81
Rot. Bonds79

About [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium

[2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium (PubChem CID 173204809) has the molecular formula C122H206N4NiO2Pd and a molecular weight of 1926.13 g/mol. Its IUPAC name is [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium.

Molecular Properties

Compound Name[2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium
PubChem CID173204809
Molecular FormulaC122H206N4NiO2Pd
Molecular Weight1926.13 g/mol
Exact Mass1923.45
IUPAC Name[2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium
SMILESCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)=C1CCCCCCCC.CCCCCc1cc(CCCCC)cc(C2=C(CC)C(CCCC)=C(c3cc(CCCCC)cc(CCCCC)c3)[N+]2=[N-])c1.CO.CO.[Ni].[Pd]
InChIInChI=1S/C78H134N2.C42H64N2.2CH4O.Ni.Pd/c1-7-13-19-25-31-32-33-34-35-36-37-38-39-40-41-42-43-44-50-56-62-76-75(61-55-49-30-24-18-12-6)77(73-65-69(57-51-45-26-20-14-8-2)63-70(66-73)58-52-46-27-21-15-9-3)80(79)78(76)74-67-71(59-53-47-28-22-16-10-4)64-72(68-74)60-54-48-29-23-17-11-5;1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42(44(41)43)38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4;2*1-2;;/h56,62-68H,7-55,57-61H2,1-6H3;27-32H,7-26H2,1-6H3;2*2H,1H3;;
InChIKeyCEDBJIKEGXBLIM-UHFFFAOYSA-N
XLogP39.81
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds79
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001926.13
LogP ≤ 539.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium with MolForge

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Related Compounds

[2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817851
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
CID 87820479
[2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87820991
[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87819713
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
[3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820433
[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
CID 87817303
[4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819090
[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87817304
[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87818858
[4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821844
[3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818229

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium?
The IUPAC name of [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium (CID 173204809) is [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium.
What is the SMILES notation for [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium?
The canonical SMILES for [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium is CCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)=C1CCCCCCCC.CCCCCc1cc(CCCCC)cc(C2=C(CC)C(CCCC)=C(c3cc(CCCCC)cc(CCCCC)c3)[N+]2=[N-])c1.CO.CO.[Ni].[Pd].
What is the InChIKey of [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium?
The InChIKey is CEDBJIKEGXBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H134N2.C42H64N2.2CH4O.Ni.Pd/c1-7-13-19-25-31-32-33-34-35-36-37-38-39-40-41-42-43-44-50-56-62-76-75(61-55-49-30-24-18-12-6)77(73-65-69(57-51-45-26-20-14-8-2)63-70(66-73)58-52-46-27-21-15-9-3)80(79)78(76)74-67-71(59-53-47-28-22-16-10-4)64-72(68-74)60-54-48-29-23-17-11-5;1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42(44(41)43)38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4;2*1-2;;/h56,62-68H,7-55,57-61H2,1-6H3;27-32H,7-26H2,1-6H3;2*2H,1H3;;.
What are the key properties of [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium?
[2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium has a molecular weight of 1926.13 g/mol, XLogP of 39.81, 79 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium is sourced from PubChem (CID 173204809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).