1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine

C44H64N2 — CID 87821792

IUPAC1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1cc(/N=C/C(CC)=N/c2cc(CC)c(-c3ccccc3)c(CCCCCC)c2)cc(CCCC)c1CC
InChIInChI=1S/C44H64N2/c1-7-13-16-18-19-22-28-38-32-41(31-37(25-15-9-3)43(38)12-6)45-34-40(11-5)46-42-30-35(10-4)44(36-26-23-20-24-27-36)39(33-42)29-21-17-14-8-2/h20,23-24,26-27,30-34H,7-19,21-22,25,28-29H2,1-6H3/b45-34+,46-40+
InChIKeyUHNWNOZRJJRZOY-LUYXSBECSA-N
MW621.01 g/mol
LogP13.73
Rot. Bonds22

About 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine

1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine (PubChem CID 87821792) has the molecular formula C44H64N2 and a molecular weight of 621.01 g/mol. Its IUPAC name is 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine.

Molecular Properties

Compound Name1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
PubChem CID87821792
Molecular FormulaC44H64N2
Molecular Weight621.01 g/mol
Exact Mass620.51
IUPAC Name1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1cc(/N=C/C(CC)=N/c2cc(CC)c(-c3ccccc3)c(CCCCCC)c2)cc(CCCC)c1CC
InChIInChI=1S/C44H64N2/c1-7-13-16-18-19-22-28-38-32-41(31-37(25-15-9-3)43(38)12-6)45-34-40(11-5)46-42-30-35(10-4)44(36-26-23-20-24-27-36)39(33-42)29-21-17-14-8-2/h20,23-24,26-27,30-34H,7-19,21-22,25,28-29H2,1-6H3/b45-34+,46-40+
InChIKeyUHNWNOZRJJRZOY-LUYXSBECSA-N
XLogP13.73
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.01
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine with MolForge

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Launch Full Analysis

Related Compounds

1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
CID 87822842
2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
CID 87964792
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
CID 87964252
(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene
CID 87959943
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
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
3-ethyl-4-nonyl-2,6-diphenylphenol
CID 174697041
1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
CID 87818651
1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine
CID 87876665

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine?
The IUPAC name of 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine (CID 87821792) is 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine.
What is the SMILES notation for 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine?
The canonical SMILES for 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine is CCCCCCCCc1cc(/N=C/C(CC)=N/c2cc(CC)c(-c3ccccc3)c(CCCCCC)c2)cc(CCCC)c1CC.
What is the InChIKey of 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine?
The InChIKey is UHNWNOZRJJRZOY-LUYXSBECSA-N. The full InChI is InChI=1S/C44H64N2/c1-7-13-16-18-19-22-28-38-32-41(31-37(25-15-9-3)43(38)12-6)45-34-40(11-5)46-42-30-35(10-4)44(36-26-23-20-24-27-36)39(33-42)29-21-17-14-8-2/h20,23-24,26-27,30-34H,7-19,21-22,25,28-29H2,1-6H3/b45-34+,46-40+.
What are the key properties of 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine?
1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine has a molecular weight of 621.01 g/mol, XLogP of 13.73, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine is sourced from PubChem (CID 87821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).