1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene

C39H62N2 — CID 87820169

IUPAC1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
SMILESCCCCCCCCc1cc(/N=N/C(C)=Cc2cc(CC)c(CCCC)c(CCCCCC)c2)cc(CC)c1CC
InChIInChI=1S/C39H62N2/c1-8-14-17-19-20-22-24-36-30-37(29-34(12-5)38(36)13-6)41-40-31(7)26-32-27-33(11-4)39(25-16-10-3)35(28-32)23-21-18-15-9-2/h26-30H,8-25H2,1-7H3/b31-26?,41-40+
InChIKeyACEJUJQPACJYMN-KJIPOSFMSA-N
MW558.94 g/mol
LogP12.89
Rot. Bonds21

About 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene

1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene (PubChem CID 87820169) has the molecular formula C39H62N2 and a molecular weight of 558.94 g/mol. Its IUPAC name is 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene.

Molecular Properties

Compound Name1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
PubChem CID87820169
Molecular FormulaC39H62N2
Molecular Weight558.94 g/mol
Exact Mass558.49
IUPAC Name1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
SMILESCCCCCCCCc1cc(/N=N/C(C)=Cc2cc(CC)c(CCCC)c(CCCCCC)c2)cc(CC)c1CC
InChIInChI=1S/C39H62N2/c1-8-14-17-19-20-22-24-36-30-37(29-34(12-5)38(36)13-6)41-40-31(7)26-32-27-33(11-4)39(25-16-10-3)35(28-32)23-21-18-15-9-2/h26-30H,8-25H2,1-7H3/b31-26?,41-40+
InChIKeyACEJUJQPACJYMN-KJIPOSFMSA-N
XLogP12.89
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 512.89
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

1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
N-(3-butyl-5-ethylphenyl)-1-(3,4-diethyl-5-hexylphenyl)-2-methylpent-1-en-3-imine
CID 87820430
2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
CID 87822842
1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
CID 90703603
2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
CID 87964792
1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
CID 87818651
ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium
CID 90757792
5-ethenyl-1,2,3-tripentylbenzene
CID 123244940
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819081

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene?
The IUPAC name of 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene (CID 87820169) is 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene.
What is the SMILES notation for 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene?
The canonical SMILES for 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene is CCCCCCCCc1cc(/N=N/C(C)=Cc2cc(CC)c(CCCC)c(CCCCCC)c2)cc(CC)c1CC.
What is the InChIKey of 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene?
The InChIKey is ACEJUJQPACJYMN-KJIPOSFMSA-N. The full InChI is InChI=1S/C39H62N2/c1-8-14-17-19-20-22-24-36-30-37(29-34(12-5)38(36)13-6)41-40-31(7)26-32-27-33(11-4)39(25-16-10-3)35(28-32)23-21-18-15-9-2/h26-30H,8-25H2,1-7H3/b31-26?,41-40+.
What are the key properties of 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene?
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene has a molecular weight of 558.94 g/mol, XLogP of 12.89, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene is sourced from PubChem (CID 87820169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).