[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel

C84H144Cl2N2Ni — CID 87820053

IUPAC[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(CCCC)C(CCCCCCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].Cl[Ni]Cl
InChIInChI=1S/C84H144N2.2ClH.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-69-77-71-65-67-74-79(77)83-81(73-12-8-4)82(76-64-61-18-15-11-7-3)84(86(83)85)80-75-68-66-72-78(80)70-63-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;;;/h57-60,65-68,71-72,74-75H,5-56,61-64,69-70,73,76H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyCIUABPLJGQJIBG-UHFFFAOYSA-L
MW1311.69 g/mol
LogP31.14
Rot. Bonds64

About [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel

[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel (PubChem CID 87820053) has the molecular formula C84H144Cl2N2Ni and a molecular weight of 1311.69 g/mol. Its IUPAC name is [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel.

Molecular Properties

Compound Name[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel
PubChem CID87820053
Molecular FormulaC84H144Cl2N2Ni
Molecular Weight1311.69 g/mol
Exact Mass1309.01
IUPAC Name[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(CCCC)C(CCCCCCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].Cl[Ni]Cl
InChIInChI=1S/C84H144N2.2ClH.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-69-77-71-65-67-74-79(77)83-81(73-12-8-4)82(76-64-61-18-15-11-7-3)84(86(83)85)80-75-68-66-72-78(80)70-63-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;;;/h57-60,65-68,71-72,74-75H,5-56,61-64,69-70,73,76H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyCIUABPLJGQJIBG-UHFFFAOYSA-L
XLogP31.14
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds64
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.69
LogP ≤ 531.14
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87822738
benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87822032
[2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87820696
[3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)
CID 87821962
[3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87819646
[3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821652
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[5-(3-butylphenyl)-2-(2-octacos-3-enylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819516
[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821507
[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide
CID 87818038
[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820913
[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817468

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel?
The IUPAC name of [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel (CID 87820053) is [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel.
What is the SMILES notation for [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel?
The canonical SMILES for [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel is CCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(CCCC)C(CCCCCCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].Cl[Ni]Cl.
What is the InChIKey of [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel?
The InChIKey is CIUABPLJGQJIBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C84H144N2.2ClH.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-69-77-71-65-67-74-79(77)83-81(73-12-8-4)82(76-64-61-18-15-11-7-3)84(86(83)85)80-75-68-66-72-78(80)70-63-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;;;/h57-60,65-68,71-72,74-75H,5-56,61-64,69-70,73,76H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of [3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel?
[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel has a molecular weight of 1311.69 g/mol, XLogP of 31.14, 64 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-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel is sourced from PubChem (CID 87820053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).