[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium

C142H238N4NiPd — CID 173204464

IUPAC[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
SMILESCCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCC)C(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCC)[N+]1=[N-].CCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].[Pd]
InChIInChI=1S/C54H80N2.C36H52N2.2C26H53.Ni.Pd/c1-5-9-13-17-19-21-23-25-27-29-31-39-47-41-35-37-43-49(47)53-51(45-33-15-11-7-3)52(46-34-16-12-8-4)54(56(53)55)50-44-38-36-42-48(50)40-32-30-28-26-24-22-20-18-14-10-6-2;1-5-9-13-15-19-29-21-17-23-31(27-29)35-33(25-11-7-3)34(26-12-8-4)36(38(35)37)32-24-18-22-30(28-32)20-16-14-10-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,5-26,31-34,39-40,45-46H2,1-4H3;17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3;2*1,3-26H2,2H3;;/q;;2*-1;+2;
InChIKeyOISULVPXRZVHFL-UHFFFAOYSA-N
MW2166.61 g/mol
LogP48.83
Rot. Bonds94

About [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium

[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium (PubChem CID 173204464) has the molecular formula C142H238N4NiPd and a molecular weight of 2166.61 g/mol. Its IUPAC name is [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium.

Molecular Properties

Compound Name[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
PubChem CID173204464
Molecular FormulaC142H238N4NiPd
Molecular Weight2166.61 g/mol
Exact Mass2163.71
IUPAC Name[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
SMILESCCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCC)C(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCC)[N+]1=[N-].CCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].[Pd]
InChIInChI=1S/C54H80N2.C36H52N2.2C26H53.Ni.Pd/c1-5-9-13-17-19-21-23-25-27-29-31-39-47-41-35-37-43-49(47)53-51(45-33-15-11-7-3)52(46-34-16-12-8-4)54(56(53)55)50-44-38-36-42-48(50)40-32-30-28-26-24-22-20-18-14-10-6-2;1-5-9-13-15-19-29-21-17-23-31(27-29)35-33(25-11-7-3)34(26-12-8-4)36(38(35)37)32-24-18-22-30(28-32)20-16-14-10-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,5-26,31-34,39-40,45-46H2,1-4H3;17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3;2*1,3-26H2,2H3;;/q;;2*-1;+2;
InChIKeyOISULVPXRZVHFL-UHFFFAOYSA-N
XLogP48.83
TPSA50.62 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds94
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002166.61
LogP ≤ 548.83
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium with MolForge

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Related Compounds

[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
CID 87819322
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)
CID 87821992
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(henicosane);palladium(2+)
CID 87821069
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87819811
[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
CID 87817556
butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819737

Frequently Asked Questions

What is the IUPAC name of [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium?
The IUPAC name of [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium (CID 173204464) is [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium.
What is the SMILES notation for [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium?
The canonical SMILES for [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium is CCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCC)C(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCC)[N+]1=[N-].CCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].[Pd].
What is the InChIKey of [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium?
The InChIKey is OISULVPXRZVHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N2.C36H52N2.2C26H53.Ni.Pd/c1-5-9-13-17-19-21-23-25-27-29-31-39-47-41-35-37-43-49(47)53-51(45-33-15-11-7-3)52(46-34-16-12-8-4)54(56(53)55)50-44-38-36-42-48(50)40-32-30-28-26-24-22-20-18-14-10-6-2;1-5-9-13-15-19-29-21-17-23-31(27-29)35-33(25-11-7-3)34(26-12-8-4)36(38(35)37)32-24-18-22-30(28-32)20-16-14-10-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,5-26,31-34,39-40,45-46H2,1-4H3;17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3;2*1,3-26H2,2H3;;/q;;2*-1;+2;.
What are the key properties of [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium?
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium has a molecular weight of 2166.61 g/mol, XLogP of 48.83, 94 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium is sourced from PubChem (CID 173204464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).