[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)

C41H48N2Ni — CID 87817810

IUPAC[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
SMILESCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CC)c3)[N+]2=[N-])c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2]
InChIInChI=1S/C27H34N2.2C7H7.Ni/c1-4-7-9-12-22-14-11-16-23(19-22)26-20-25(15-8-5-2)27(29(26)28)24-17-10-13-21(6-3)18-24;2*1-7-5-3-2-4-6-7;/h10-11,13-14,16-20H,4-9,12,15H2,1-3H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyXAUMFQJKLOGXIB-UHFFFAOYSA-N
MW627.54 g/mol
LogP11.71
Rot. Bonds10

About [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)

[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) (PubChem CID 87817810) has the molecular formula C41H48N2Ni and a molecular weight of 627.54 g/mol. Its IUPAC name is [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+).

Molecular Properties

Compound Name[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
PubChem CID87817810
Molecular FormulaC41H48N2Ni
Molecular Weight627.54 g/mol
Exact Mass626.32
IUPAC Name[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
SMILESCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CC)c3)[N+]2=[N-])c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2]
InChIInChI=1S/C27H34N2.2C7H7.Ni/c1-4-7-9-12-22-14-11-16-23(19-22)26-20-25(15-8-5-2)27(29(26)28)24-17-10-13-21(6-3)18-24;2*1-7-5-3-2-4-6-7;/h10-11,13-14,16-20H,4-9,12,15H2,1-3H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyXAUMFQJKLOGXIB-UHFFFAOYSA-N
XLogP11.71
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 511.71
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'}

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Related Compounds

[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87821048
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87818799
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
CID 87819006
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?
The IUPAC name of [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) (CID 87817810) is [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+).
What is the SMILES notation for [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?
The canonical SMILES for [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) is CCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CC)c3)[N+]2=[N-])c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2].
What is the InChIKey of [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?
The InChIKey is XAUMFQJKLOGXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2.2C7H7.Ni/c1-4-7-9-12-22-14-11-16-23(19-22)26-20-25(15-8-5-2)27(29(26)28)24-17-10-13-21(6-3)18-24;2*1-7-5-3-2-4-6-7;/h10-11,13-14,16-20H,4-9,12,15H2,1-3H3;2*2-6H,1H2;/q;2*-1;+2.
What are the key properties of [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)?
[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) has a molecular weight of 627.54 g/mol, XLogP of 11.71, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+) is sourced from PubChem (CID 87817810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).