[3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)

C133H240N2Ni — CID 87821962

IUPAC[3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(C)C(CCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[H]/[C-]=C\CCCCCCCCCCCCCCCCCCCCCCCCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C77H130N2.2C28H55.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-68-74(71)76-70(4)73(67-10-7-3)77(79(76)78)75-69-62-60-66-72(75)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h53-56,59-62,65-66,68-69H,5-52,57-58,63-64,67H2,1-4H3;2*1,3H,4-28H2,2H3;/q;2*-1;+2
InChIKeyMIKSBSABMLHPNN-UHFFFAOYSA-N
MW1926.09 g/mol
LogP48.52
Rot. Bonds107

About [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)

[3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene) (PubChem CID 87821962) has the molecular formula C133H240N2Ni and a molecular weight of 1926.09 g/mol. Its IUPAC name is [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene).

Molecular Properties

Compound Name[3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)
PubChem CID87821962
Molecular FormulaC133H240N2Ni
Molecular Weight1926.09 g/mol
Exact Mass1923.82
IUPAC Name[3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(C)C(CCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[H]/[C-]=C\CCCCCCCCCCCCCCCCCCCCCCCCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C77H130N2.2C28H55.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-68-74(71)76-70(4)73(67-10-7-3)77(79(76)78)75-69-62-60-66-72(75)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h53-56,59-62,65-66,68-69H,5-52,57-58,63-64,67H2,1-4H3;2*1,3H,4-28H2,2H3;/q;2*-1;+2
InChIKeyMIKSBSABMLHPNN-UHFFFAOYSA-N
XLogP48.52
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds107
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001926.09
LogP ≤ 548.52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87819646
[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87822738
[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel
CID 87820053
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-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)
CID 87818235
[3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821652
[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-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-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817468
[3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol
CID 87822641

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)?
The IUPAC name of [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) is [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene).
What is the SMILES notation for [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)?
The canonical SMILES for [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene) is CCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(C)C(CCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].[H]/[C-]=C\CCCCCCCCCCCCCCCCCCCCCCCCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)?
The InChIKey is MIKSBSABMLHPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H130N2.2C28H55.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-68-74(71)76-70(4)73(67-10-7-3)77(79(76)78)75-69-62-60-66-72(75)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h53-56,59-62,65-66,68-69H,5-52,57-58,63-64,67H2,1-4H3;2*1,3H,4-28H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene)?
[3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene) has a molecular weight of 1926.09 g/mol, XLogP of 48.52, 107 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-methyl-2,5-bis(2-octacos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacos-1-ene) is sourced from PubChem (CID 87821962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).