butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C77H136N2Ni — CID 87817914

IUPACbutane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)cc(CCCCCCCC)c2)=C1.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C69H118N2.2C4H9.Ni/c1-6-11-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-48-53-65-60-68(66-56-61(49-44-14-9-4)54-62(57-66)51-46-41-20-17-12-7-2)71(70)69(65)67-58-63(50-45-15-10-5)55-64(59-67)52-47-42-21-18-13-8-3;2*1-3-4-2;/h54-60H,6-53H2,1-5H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyRQQLOHQBZNIYDB-UHFFFAOYSA-N
MW1148.64 g/mol
LogP27.16
Rot. Bonds52

About butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87817914) has the molecular formula C77H136N2Ni and a molecular weight of 1148.64 g/mol. Its IUPAC name is butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

Compound Namebutane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
PubChem CID87817914
Molecular FormulaC77H136N2Ni
Molecular Weight1148.64 g/mol
Exact Mass1147.01
IUPAC Namebutane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)cc(CCCCCCCC)c2)=C1.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C69H118N2.2C4H9.Ni/c1-6-11-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-48-53-65-60-68(66-56-61(49-44-14-9-4)54-62(57-66)51-46-41-20-17-12-7-2)71(70)69(65)67-58-63(50-45-15-10-5)55-64(59-67)52-47-42-21-18-13-8-3;2*1-3-4-2;/h54-60H,6-53H2,1-5H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyRQQLOHQBZNIYDB-UHFFFAOYSA-N
XLogP27.16
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds52
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.64
LogP ≤ 527.16
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[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87817362
[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87819828
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
CID 87822894
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87821645
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
[3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87818074

Frequently Asked Questions

What is the IUPAC name of butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The IUPAC name of butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87817914) is butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).
What is the SMILES notation for butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The canonical SMILES for butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)cc(CCCCCCCC)c2)=C1.[CH2-]CCC.[CH2-]CCC.[Ni+2].
What is the InChIKey of butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The InChIKey is RQQLOHQBZNIYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H118N2.2C4H9.Ni/c1-6-11-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-48-53-65-60-68(66-56-61(49-44-14-9-4)54-62(57-66)51-46-41-20-17-12-7-2)71(70)69(65)67-58-63(50-45-15-10-5)55-64(59-67)52-47-42-21-18-13-8-3;2*1-3-4-2;/h54-60H,6-53H2,1-5H3;2*1,3-4H2,2H3;/q;2*-1;+2.
What are the key properties of butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 1148.64 g/mol, XLogP of 27.16, 52 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87817914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).