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

C68H118N2Ni — CID 87820281

IUPAC[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)
SMILESCCCCCCC1=C(c2cc(C)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C36H52N2.2C16H33.Ni/c1-7-11-15-16-20-34-33(19-14-10-4)35(31-23-27(5)21-29(25-31)17-12-8-2)38(37)36(34)32-24-28(6)22-30(26-32)18-13-9-3;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h21-26H,7-20H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2
InChIKeyROQYIJRVSITLCN-UHFFFAOYSA-N
MW1022.40 g/mol
LogP23.92
Rot. Bonds42

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

[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+) (PubChem CID 87820281) has the molecular formula C68H118N2Ni and a molecular weight of 1022.40 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+).

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)
PubChem CID87820281
Molecular FormulaC68H118N2Ni
Molecular Weight1022.40 g/mol
Exact Mass1020.86
IUPAC Name[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)
SMILESCCCCCCC1=C(c2cc(C)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C36H52N2.2C16H33.Ni/c1-7-11-15-16-20-34-33(19-14-10-4)35(31-23-27(5)21-29(25-31)17-12-8-2)38(37)36(34)32-24-28(6)22-30(26-32)18-13-9-3;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h21-26H,7-20H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2
InChIKeyROQYIJRVSITLCN-UHFFFAOYSA-N
XLogP23.92
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.40
LogP ≤ 523.92
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

[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87820670
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820834
[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818741
butane;[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dipentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87821344
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87821070
butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817527
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821081
[2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87817827
[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87817117
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87821347
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
CID 87817044
[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
CID 87818515

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)?
The IUPAC name of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+) (CID 87820281) is [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+).
What is the SMILES notation for [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)?
The canonical SMILES for [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+) is CCCCCCC1=C(c2cc(C)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)?
The InChIKey is ROQYIJRVSITLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C16H33.Ni/c1-7-11-15-16-20-34-33(19-14-10-4)35(31-23-27(5)21-29(25-31)17-12-8-2)38(37)36(34)32-24-28(6)22-30(26-32)18-13-9-3;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h21-26H,7-20H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)?
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+) has a molecular weight of 1022.40 g/mol, XLogP of 23.92, 42 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(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+) is sourced from PubChem (CID 87820281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).