1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel

C53H65N3NiO2-4 — CID 87819933

IUPAC1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel
SMILESCCCCCCCCc1cc(/N=C(CC)/C(C)=[C-]\c2cc(CCCC)c(-c3ccccc3)c(-c3ccccc3)c2)cc(C)c1-c1ccccc1.[CH2-]C.[NH-]C=O.[NH-]C=O.[Ni]
InChIInChI=1S/C49H56N.C2H5.2CH3NO.Ni/c1-6-9-11-12-13-17-31-44-36-45(33-38(5)48(44)41-27-20-15-21-28-41)50-47(8-3)37(4)32-39-34-43(24-10-7-2)49(42-29-22-16-23-30-42)46(35-39)40-25-18-14-19-26-40;1-2;2*2-1-3;/h14-16,18-23,25-30,33-36H,6-13,17,24,31H2,1-5H3;1H2,2H3;2*1H,(H2,2,3);/q2*-1;;;/p-2/b50-47+;;;;
InChIKeyJAQWRRVBELATSY-DDHKMVCGSA-L
MW834.82 g/mol
LogP15.75
Rot. Bonds17

About 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel

1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel (PubChem CID 87819933) has the molecular formula C53H65N3NiO2-4 and a molecular weight of 834.82 g/mol. Its IUPAC name is 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel.

Molecular Properties

Compound Name1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel
PubChem CID87819933
Molecular FormulaC53H65N3NiO2-4
Molecular Weight834.82 g/mol
Exact Mass833.45
IUPAC Name1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel
SMILESCCCCCCCCc1cc(/N=C(CC)/C(C)=[C-]\c2cc(CCCC)c(-c3ccccc3)c(-c3ccccc3)c2)cc(C)c1-c1ccccc1.[CH2-]C.[NH-]C=O.[NH-]C=O.[Ni]
InChIInChI=1S/C49H56N.C2H5.2CH3NO.Ni/c1-6-9-11-12-13-17-31-44-36-45(33-38(5)48(44)41-27-20-15-21-28-41)50-47(8-3)37(4)32-39-34-43(24-10-7-2)49(42-29-22-16-23-30-42)46(35-39)40-25-18-14-19-26-40;1-2;2*2-1-3;/h14-16,18-23,25-30,33-36H,6-13,17,24,31H2,1-5H3;1H2,2H3;2*1H,(H2,2,3);/q2*-1;;;/p-2/b50-47+;;;;
InChIKeyJAQWRRVBELATSY-DDHKMVCGSA-L
XLogP15.75
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.82
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
CID 87818651
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
CID 87821792
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel
CID 159984801
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel?
The IUPAC name of 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel (CID 87819933) is 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel.
What is the SMILES notation for 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel?
The canonical SMILES for 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel is CCCCCCCCc1cc(/N=C(CC)/C(C)=[C-]\c2cc(CCCC)c(-c3ccccc3)c(-c3ccccc3)c2)cc(C)c1-c1ccccc1.[CH2-]C.[NH-]C=O.[NH-]C=O.[Ni].
What is the InChIKey of 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel?
The InChIKey is JAQWRRVBELATSY-DDHKMVCGSA-L. The full InChI is InChI=1S/C49H56N.C2H5.2CH3NO.Ni/c1-6-9-11-12-13-17-31-44-36-45(33-38(5)48(44)41-27-20-15-21-28-41)50-47(8-3)37(4)32-39-34-43(24-10-7-2)49(42-29-22-16-23-30-42)46(35-39)40-25-18-14-19-26-40;1-2;2*2-1-3;/h14-16,18-23,25-30,33-36H,6-13,17,24,31H2,1-5H3;1H2,2H3;2*1H,(H2,2,3);/q2*-1;;;/p-2/b50-47+;;;;.
What are the key properties of 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel?
1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel has a molecular weight of 834.82 g/mol, XLogP of 15.75, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel is sourced from PubChem (CID 87819933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).