butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C52H86N2Ni — CID 87817527

IUPACbutane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCC.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C44H68N2.2C4H9.Ni/c1-7-13-19-20-21-22-28-42-41(27-18-12-6)43(39-31-35(23-14-8-2)29-36(32-39)24-15-9-3)46(45)44(42)40-33-37(25-16-10-4)30-38(34-40)26-17-11-5;2*1-3-4-2;/h29-34H,7-28H2,1-6H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyOZPOSIKJSOTMAF-UHFFFAOYSA-N
MW797.97 g/mol
LogP17.41
Rot. Bonds26

About butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87817527) has the molecular formula C52H86N2Ni and a molecular weight of 797.97 g/mol. Its IUPAC name is butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

Compound Namebutane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
PubChem CID87817527
Molecular FormulaC52H86N2Ni
Molecular Weight797.97 g/mol
Exact Mass796.61
IUPAC Namebutane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCC.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C44H68N2.2C4H9.Ni/c1-7-13-19-20-21-22-28-42-41(27-18-12-6)43(39-31-35(23-14-8-2)29-36(32-39)24-15-9-3)46(45)44(42)40-33-37(25-16-10-4)30-38(34-40)26-17-11-5;2*1-3-4-2;/h29-34H,7-28H2,1-6H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyOZPOSIKJSOTMAF-UHFFFAOYSA-N
XLogP17.41
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.97
LogP ≤ 517.41
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

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
[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-(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(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819932
[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
CID 87818515
[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87817117
[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87818858
[3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87816948
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)
CID 87820281
[2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87817827

Frequently Asked Questions

What is the IUPAC name of butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The IUPAC name of butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87817527) is butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).
What is the SMILES notation for butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The canonical SMILES for butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCC.[CH2-]CCC.[CH2-]CCC.[Ni+2].
What is the InChIKey of butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The InChIKey is OZPOSIKJSOTMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2.2C4H9.Ni/c1-7-13-19-20-21-22-28-42-41(27-18-12-6)43(39-31-35(23-14-8-2)29-36(32-39)24-15-9-3)46(45)44(42)40-33-37(25-16-10-4)30-38(34-40)26-17-11-5;2*1-3-4-2;/h29-34H,7-28H2,1-6H3;2*1,3-4H2,2H3;/q;2*-1;+2.
What are the key properties of butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 797.97 g/mol, XLogP of 17.41, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87817527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).