1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine

C50H76N2 — CID 87964233

IUPAC1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1c(CCCC)cc(/N=C(/C=N/c2cc(CCCC)c(CCCCCC)c(CCCCCC)c2)CC)cc1-c1ccccc1
InChIInChI=1S/C50H76N2/c1-7-13-18-21-22-28-35-49-44(30-17-11-5)38-47(39-50(49)41-31-25-23-26-32-41)52-45(12-6)40-51-46-36-42(29-16-10-4)48(34-27-20-15-9-3)43(37-46)33-24-19-14-8-2/h23,25-26,31-32,36-40H,7-22,24,27-30,33-35H2,1-6H3/b51-40+,52-45+
InChIKeyLEVVPMAPGZBLLS-JXONDWOLSA-N
MW705.17 g/mol
LogP16.07
Rot. Bonds28

About 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine

1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine (PubChem CID 87964233) has the molecular formula C50H76N2 and a molecular weight of 705.17 g/mol. Its IUPAC name is 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine.

Molecular Properties

Compound Name1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
PubChem CID87964233
Molecular FormulaC50H76N2
Molecular Weight705.17 g/mol
Exact Mass704.60
IUPAC Name1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1c(CCCC)cc(/N=C(/C=N/c2cc(CCCC)c(CCCCCC)c(CCCCCC)c2)CC)cc1-c1ccccc1
InChIInChI=1S/C50H76N2/c1-7-13-18-21-22-28-35-49-44(30-17-11-5)38-47(39-50(49)41-31-25-23-26-32-41)52-45(12-6)40-51-46-36-42(29-16-10-4)48(34-27-20-15-9-3)43(37-46)33-24-19-14-8-2/h23,25-26,31-32,36-40H,7-22,24,27-30,33-35H2,1-6H3/b51-40+,52-45+
InChIKeyLEVVPMAPGZBLLS-JXONDWOLSA-N
XLogP16.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 516.07
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-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine with MolForge

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Related Compounds

2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
CID 87822842
1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
CID 87821792
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
CID 87964792
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
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
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine?
The IUPAC name of 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine (CID 87964233) is 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine.
What is the SMILES notation for 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine?
The canonical SMILES for 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine is CCCCCCCCc1c(CCCC)cc(/N=C(/C=N/c2cc(CCCC)c(CCCCCC)c(CCCCCC)c2)CC)cc1-c1ccccc1.
What is the InChIKey of 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine?
The InChIKey is LEVVPMAPGZBLLS-JXONDWOLSA-N. The full InChI is InChI=1S/C50H76N2/c1-7-13-18-21-22-28-35-49-44(30-17-11-5)38-47(39-50(49)41-31-25-23-26-32-41)52-45(12-6)40-51-46-36-42(29-16-10-4)48(34-27-20-15-9-3)43(37-46)33-24-19-14-8-2/h23,25-26,31-32,36-40H,7-22,24,27-30,33-35H2,1-6H3/b51-40+,52-45+.
What are the key properties of 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine?
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine has a molecular weight of 705.17 g/mol, XLogP of 16.07, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine is sourced from PubChem (CID 87964233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).