(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene

C48H72N2 — CID 87820850

IUPAC(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
SMILESCCCCCCCCc1cc(/N=N/C=Cc2cc(CCCC)c(CCCC)c(-c3ccccc3)c2)cc(CCCC)c1CCCCCCCC
InChIInChI=1S/C48H72N2/c1-6-11-16-18-20-23-31-44-39-45(38-43(28-14-9-4)46(44)33-26-21-19-17-12-7-2)50-49-35-34-40-36-42(27-13-8-3)47(32-15-10-5)48(37-40)41-29-24-22-25-30-41/h22,24-25,29-30,34-39H,6-21,23,26-28,31-33H2,1-5H3/b35-34?,50-49+
InChIKeyGKOUEEFZYXCJTO-UVZXXELSSA-N
MW677.12 g/mol
LogP15.94
Rot. Bonds27

About (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene

(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene (PubChem CID 87820850) has the molecular formula C48H72N2 and a molecular weight of 677.12 g/mol. Its IUPAC name is (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene.

Molecular Properties

Compound Name(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
PubChem CID87820850
Molecular FormulaC48H72N2
Molecular Weight677.12 g/mol
Exact Mass676.57
IUPAC Name(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
SMILESCCCCCCCCc1cc(/N=N/C=Cc2cc(CCCC)c(CCCC)c(-c3ccccc3)c2)cc(CCCC)c1CCCCCCCC
InChIInChI=1S/C48H72N2/c1-6-11-16-18-20-23-31-44-39-45(38-43(28-14-9-4)46(44)33-26-21-19-17-12-7-2)50-49-35-34-40-36-42(27-13-8-3)47(32-15-10-5)48(37-40)41-29-24-22-25-30-41/h22,24-25,29-30,34-39H,6-21,23,26-28,31-33H2,1-5H3/b35-34?,50-49+
InChIKeyGKOUEEFZYXCJTO-UVZXXELSSA-N
XLogP15.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.12
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dibutyl-4-ethylphenyl)ethenyl-(3,4-dibutyl-5-phenylphenyl)diazene
CID 87818999
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
2-(3-butyl-4,5-diphenylphenyl)ethenyl-(3-methyl-5-phenylphenyl)diazene
CID 87819794
1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
CID 87818651
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
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
CID 87964252

Frequently Asked Questions

What is the IUPAC name of (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene?
The IUPAC name of (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene (CID 87820850) is (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene.
What is the SMILES notation for (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene?
The canonical SMILES for (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene is CCCCCCCCc1cc(/N=N/C=Cc2cc(CCCC)c(CCCC)c(-c3ccccc3)c2)cc(CCCC)c1CCCCCCCC.
What is the InChIKey of (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene?
The InChIKey is GKOUEEFZYXCJTO-UVZXXELSSA-N. The full InChI is InChI=1S/C48H72N2/c1-6-11-16-18-20-23-31-44-39-45(38-43(28-14-9-4)46(44)33-26-21-19-17-12-7-2)50-49-35-34-40-36-42(27-13-8-3)47(32-15-10-5)48(37-40)41-29-24-22-25-30-41/h22,24-25,29-30,34-39H,6-21,23,26-28,31-33H2,1-5H3/b35-34?,50-49+.
What are the key properties of (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene?
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene has a molecular weight of 677.12 g/mol, XLogP of 15.94, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene is sourced from PubChem (CID 87820850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).