bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel

C52H88N2NiO2 — CID 87821851

IUPACbis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1CCCC.CCCCO.CCCCO.[Ni]
InChIInChI=1S/C44H68N2.2C4H10O.Ni/c1-7-13-19-22-28-42-41(27-18-12-6)43(39-31-35(23-16-10-4)29-37(33-39)25-20-14-8-2)46(45)44(42)40-32-36(24-17-11-5)30-38(34-40)26-21-15-9-3;2*1-2-3-4-5;/h29-34H,7-28H2,1-6H3;2*5H,2-4H2,1H3;
InChIKeyRNEGRJILFYHVCP-UHFFFAOYSA-N
MW831.98 g/mol
LogP15.72
Rot. Bonds28

About bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel

bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87821851) has the molecular formula C52H88N2NiO2 and a molecular weight of 831.98 g/mol. Its IUPAC name is bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

Compound Namebis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel
PubChem CID87821851
Molecular FormulaC52H88N2NiO2
Molecular Weight831.98 g/mol
Exact Mass830.62
IUPAC Namebis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1CCCC.CCCCO.CCCCO.[Ni]
InChIInChI=1S/C44H68N2.2C4H10O.Ni/c1-7-13-19-22-28-42-41(27-18-12-6)43(39-31-35(23-16-10-4)29-37(33-39)25-20-14-8-2)46(45)44(42)40-32-36(24-17-11-5)30-38(34-40)26-21-15-9-3;2*1-2-3-4-5;/h29-34H,7-28H2,1-6H3;2*5H,2-4H2,1H3;
InChIKeyRNEGRJILFYHVCP-UHFFFAOYSA-N
XLogP15.72
TPSA65.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 515.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87818858
[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819932
[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
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87821347
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87820528
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87819713
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821081
[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

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel?
The IUPAC name of bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel (CID 87821851) is bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel.
What is the SMILES notation for bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel?
The canonical SMILES for bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCCC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1CCCC.CCCCO.CCCCO.[Ni].
What is the InChIKey of bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel?
The InChIKey is RNEGRJILFYHVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2.2C4H10O.Ni/c1-7-13-19-22-28-42-41(27-18-12-6)43(39-31-35(23-16-10-4)29-37(33-39)25-20-14-8-2)46(45)44(42)40-32-36(24-17-11-5)30-38(34-40)26-21-15-9-3;2*1-2-3-4-5;/h29-34H,7-28H2,1-6H3;2*5H,2-4H2,1H3;.
What are the key properties of bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel?
bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 831.98 g/mol, XLogP of 15.72, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);[3-butyl-2,5-bis(3-butyl-5-pentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87821851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).