benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C58H78N2Ni — CID 87822032

IUPACbenzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCC=CCCc1ccccc1C1=C(CCCC)C(CCCCCC)=C(c2ccccc2CCC=CCCCCCC)[N+]1=[N-].[Ni+2].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C46H68N2.2C6H5.Ni/c1-5-9-13-16-18-20-22-24-31-39-33-27-29-36-41(39)45-43(35-12-8-4)44(38-26-15-11-7-3)46(48(45)47)42-37-30-28-34-40(42)32-25-23-21-19-17-14-10-6-2;2*1-2-4-6-5-3-1;/h20-23,27-30,33-34,36-37H,5-19,24-26,31-32,35,38H2,1-4H3;2*1-5H;/q;2*-1;+2
InChIKeyFYFKFEXMRPWIMY-UHFFFAOYSA-N
MW861.97 g/mol
LogP17.91
Rot. Bonds26

About benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87822032) has the molecular formula C58H78N2Ni and a molecular weight of 861.97 g/mol. Its IUPAC name is benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

Compound Namebenzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
PubChem CID87822032
Molecular FormulaC58H78N2Ni
Molecular Weight861.97 g/mol
Exact Mass860.55
IUPAC Namebenzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCC=CCCc1ccccc1C1=C(CCCC)C(CCCCCC)=C(c2ccccc2CCC=CCCCCCC)[N+]1=[N-].[Ni+2].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C46H68N2.2C6H5.Ni/c1-5-9-13-16-18-20-22-24-31-39-33-27-29-36-41(39)45-43(35-12-8-4)44(38-26-15-11-7-3)46(48(45)47)42-37-30-28-34-40(42)32-25-23-21-19-17-14-10-6-2;2*1-2-4-6-5-3-1;/h20-23,27-30,33-34,36-37H,5-19,24-26,31-32,35,38H2,1-4H3;2*1-5H;/q;2*-1;+2
InChIKeyFYFKFEXMRPWIMY-UHFFFAOYSA-N
XLogP17.91
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.97
LogP ≤ 517.91
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-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
[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-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87819646
[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-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-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol
CID 87822641
[3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820236
[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 benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The IUPAC name of benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87822032) is benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).
What is the SMILES notation for benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The canonical SMILES for benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCC=CCCc1ccccc1C1=C(CCCC)C(CCCCCC)=C(c2ccccc2CCC=CCCCCCC)[N+]1=[N-].[Ni+2].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The InChIKey is FYFKFEXMRPWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2.2C6H5.Ni/c1-5-9-13-16-18-20-22-24-31-39-33-27-29-36-41(39)45-43(35-12-8-4)44(38-26-15-11-7-3)46(48(45)47)42-37-30-28-34-40(42)32-25-23-21-19-17-14-10-6-2;2*1-2-4-6-5-3-1;/h20-23,27-30,33-34,36-37H,5-19,24-26,31-32,35,38H2,1-4H3;2*1-5H;/q;2*-1;+2.
What are the key properties of benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 861.97 g/mol, XLogP of 17.91, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87822032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).