2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine

C42H68N2 — CID 87822842

IUPAC2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1c(CC)cc(/N=C/C(CC)=N/c2cc(CC)c(CCCC)c(CCCC)c2)cc1CCCCCC
InChIInChI=1S/C42H68N2/c1-8-15-19-21-22-24-28-42-34(12-5)29-39(31-37(42)26-23-20-16-9-2)43-33-38(14-7)44-40-30-35(13-6)41(27-18-11-4)36(32-40)25-17-10-3/h29-33H,8-28H2,1-7H3/b43-33+,44-38+
InChIKeyHDBUBEGEDJMLJI-RIWLCZTLSA-N
MW601.02 g/mol
LogP13.41
Rot. Bonds24

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

2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine (PubChem CID 87822842) has the molecular formula C42H68N2 and a molecular weight of 601.02 g/mol. Its IUPAC name is 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine.

Molecular Properties

Compound Name2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
PubChem CID87822842
Molecular FormulaC42H68N2
Molecular Weight601.02 g/mol
Exact Mass600.54
IUPAC Name2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1c(CC)cc(/N=C/C(CC)=N/c2cc(CC)c(CCCC)c(CCCC)c2)cc1CCCCCC
InChIInChI=1S/C42H68N2/c1-8-15-19-21-22-24-28-42-34(12-5)29-39(31-37(42)26-23-20-16-9-2)43-33-38(14-7)44-40-30-35(13-6)41(27-18-11-4)36(32-40)25-17-10-3/h29-33H,8-28H2,1-7H3/b43-33+,44-38+
InChIKeyHDBUBEGEDJMLJI-RIWLCZTLSA-N
XLogP13.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.02
LogP ≤ 513.41
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 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
CID 87964792
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
1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
CID 87821792
1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine
CID 87876665
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
CID 87820169
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel
CID 87876664
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine?
The IUPAC name of 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine (CID 87822842) is 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine.
What is the SMILES notation for 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine?
The canonical SMILES for 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine is CCCCCCCCc1c(CC)cc(/N=C/C(CC)=N/c2cc(CC)c(CCCC)c(CCCC)c2)cc1CCCCCC.
What is the InChIKey of 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine?
The InChIKey is HDBUBEGEDJMLJI-RIWLCZTLSA-N. The full InChI is InChI=1S/C42H68N2/c1-8-15-19-21-22-24-28-42-34(12-5)29-39(31-37(42)26-23-20-16-9-2)43-33-38(14-7)44-40-30-35(13-6)41(27-18-11-4)36(32-40)25-17-10-3/h29-33H,8-28H2,1-7H3/b43-33+,44-38+.
What are the key properties of 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine?
2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine has a molecular weight of 601.02 g/mol, XLogP of 13.41, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine is sourced from PubChem (CID 87822842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).