[3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)

C42H64N2Ni — CID 87819399

IUPAC[3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
SMILESCCCCCCCCC=CC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
InChIInChI=1S/C28H34N2.2C7H15.Ni/c1-4-5-6-7-8-9-10-11-12-26-21-27(24-17-13-22(2)14-18-24)30(29)28(26)25-19-15-23(3)16-20-25;2*1-3-5-7-6-4-2;/h11-21H,4-10H2,1-3H3;2*1,3-7H2,2H3;/q;2*-1;+2
InChIKeyBVQYSBWWLBFWCA-UHFFFAOYSA-N
MW655.68 g/mol
LogP13.99
Rot. Bonds18

About [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)

[3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) (PubChem CID 87819399) has the molecular formula C42H64N2Ni and a molecular weight of 655.68 g/mol. Its IUPAC name is [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+).

Molecular Properties

Compound Name[3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
PubChem CID87819399
Molecular FormulaC42H64N2Ni
Molecular Weight655.68 g/mol
Exact Mass654.44
IUPAC Name[3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
SMILESCCCCCCCCC=CC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
InChIInChI=1S/C28H34N2.2C7H15.Ni/c1-4-5-6-7-8-9-10-11-12-26-21-27(24-17-13-22(2)14-18-24)30(29)28(26)25-19-15-23(3)16-20-25;2*1-3-5-7-6-4-2;/h11-21H,4-10H2,1-3H3;2*1,3-7H2,2H3;/q;2*-1;+2
InChIKeyBVQYSBWWLBFWCA-UHFFFAOYSA-N
XLogP13.99
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 513.99
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

[2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87818945
[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87819329
[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87818810
[3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87822682
[4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
CID 87818983
[3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
CID 87821736
[3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87823319
[3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)
CID 87817312
[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
CID 87821096
[3-butyl-2,5-bis(3-butylphenyl)-4-hexacos-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87822662
[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-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
CID 87820479

Frequently Asked Questions

What is the IUPAC name of [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?
The IUPAC name of [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) (CID 87819399) is [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+).
What is the SMILES notation for [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?
The canonical SMILES for [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) is CCCCCCCCC=CC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2].
What is the InChIKey of [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?
The InChIKey is BVQYSBWWLBFWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2.2C7H15.Ni/c1-4-5-6-7-8-9-10-11-12-26-21-27(24-17-13-22(2)14-18-24)30(29)28(26)25-19-15-23(3)16-20-25;2*1-3-5-7-6-4-2;/h11-21H,4-10H2,1-3H3;2*1,3-7H2,2H3;/q;2*-1;+2.
What are the key properties of [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?
[3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) has a molecular weight of 655.68 g/mol, XLogP of 13.99, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) is sourced from PubChem (CID 87819399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).