[3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)

C86H146N2Ni — CID 87820173

IUPAC[3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
SMILESCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=CC(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ni+2]
InChIInChI=1S/C68H108N2.2C9H19.Ni/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-54-62-56-50-52-59-65(62)67-61-64(58-47-12-9-6-3)68(70(67)69)66-60-53-51-57-63(66)55-49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2;2*1-3-5-7-9-8-6-4-2;/h50-53,56-57,59-61H,4-42,47-49,54-55,58H2,1-3H3;2*1,3-9H2,2H3;/q;2*-1;+2
InChIKeyUFRFACWWOUKFGT-UHFFFAOYSA-N
MW1266.82 g/mol
LogP29.55
Rot. Bonds57

About [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)

[3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) (PubChem CID 87820173) has the molecular formula C86H146N2Ni and a molecular weight of 1266.82 g/mol. Its IUPAC name is [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane).

Molecular Properties

Compound Name[3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
PubChem CID87820173
Molecular FormulaC86H146N2Ni
Molecular Weight1266.82 g/mol
Exact Mass1265.08
IUPAC Name[3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
SMILESCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=CC(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ni+2]
InChIInChI=1S/C68H108N2.2C9H19.Ni/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-54-62-56-50-52-59-65(62)67-61-64(58-47-12-9-6-3)68(70(67)69)66-60-53-51-57-63(66)55-49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2;2*1-3-5-7-9-8-6-4-2;/h50-53,56-57,59-61H,4-42,47-49,54-55,58H2,1-3H3;2*1,3-9H2,2H3;/q;2*-1;+2
InChIKeyUFRFACWWOUKFGT-UHFFFAOYSA-N
XLogP29.55
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds57
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.82
LogP ≤ 529.55
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'}

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Related Compounds

[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822027
[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819463
carbanide;[5-(2-henicos-4-ynylphenyl)-2-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87823225
[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817332
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[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
[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-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87818799
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87818818
[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87819828

Frequently Asked Questions

What is the IUPAC name of [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?
The IUPAC name of [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) (CID 87820173) is [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane).
What is the SMILES notation for [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?
The canonical SMILES for [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) is CCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=CC(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ni+2].
What is the InChIKey of [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?
The InChIKey is UFRFACWWOUKFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H108N2.2C9H19.Ni/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-54-62-56-50-52-59-65(62)67-61-64(58-47-12-9-6-3)68(70(67)69)66-60-53-51-57-63(66)55-49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2;2*1-3-5-7-9-8-6-4-2;/h50-53,56-57,59-61H,4-42,47-49,54-55,58H2,1-3H3;2*1,3-9H2,2H3;/q;2*-1;+2.
What are the key properties of [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?
[3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) has a molecular weight of 1266.82 g/mol, XLogP of 29.55, 57 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) is sourced from PubChem (CID 87820173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).