1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene

C43H54N2 — CID 87818651

IUPAC1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
SMILESCCCCCCc1cc(/N=N/C(=Cc2cc(CCCC)c(CCCC)c(-c3ccccc3)c2)CC)cc(C)c1-c1ccccc1
InChIInChI=1S/C43H54N2/c1-6-10-13-16-26-38-32-40(28-33(5)43(38)36-24-19-15-20-25-36)45-44-39(9-4)30-34-29-37(21-11-7-2)41(27-12-8-3)42(31-34)35-22-17-14-18-23-35/h14-15,17-20,22-25,28-32H,6-13,16,21,26-27H2,1-5H3/b39-30?,45-44+
InChIKeyITIQDJGZBIXMRJ-OILGUMHYSA-N
MW598.92 g/mol
LogP13.67
Rot. Bonds17

About 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene

1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene (PubChem CID 87818651) has the molecular formula C43H54N2 and a molecular weight of 598.92 g/mol. Its IUPAC name is 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene.

Molecular Properties

Compound Name1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
PubChem CID87818651
Molecular FormulaC43H54N2
Molecular Weight598.92 g/mol
Exact Mass598.43
IUPAC Name1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
SMILESCCCCCCc1cc(/N=N/C(=Cc2cc(CCCC)c(CCCC)c(-c3ccccc3)c2)CC)cc(C)c1-c1ccccc1
InChIInChI=1S/C43H54N2/c1-6-10-13-16-26-38-32-40(28-33(5)43(38)36-24-19-15-20-25-36)45-44-39(9-4)30-34-29-37(21-11-7-2)41(27-12-8-3)42(31-34)35-22-17-14-18-23-35/h14-15,17-20,22-25,28-32H,6-13,16,21,26-27H2,1-5H3/b39-30?,45-44+
InChIKeyITIQDJGZBIXMRJ-OILGUMHYSA-N
XLogP13.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.92
LogP ≤ 513.67
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
(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene
CID 87959943
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
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-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
2-(3,5-dibutyl-4-ethylphenyl)ethenyl-(3,4-dibutyl-5-phenylphenyl)diazene
CID 87818999
(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
CID 91512021
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
CID 87820169
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene?
The IUPAC name of 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene (CID 87818651) is 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene.
What is the SMILES notation for 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene?
The canonical SMILES for 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene is CCCCCCc1cc(/N=N/C(=Cc2cc(CCCC)c(CCCC)c(-c3ccccc3)c2)CC)cc(C)c1-c1ccccc1.
What is the InChIKey of 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene?
The InChIKey is ITIQDJGZBIXMRJ-OILGUMHYSA-N. The full InChI is InChI=1S/C43H54N2/c1-6-10-13-16-26-38-32-40(28-33(5)43(38)36-24-19-15-20-25-36)45-44-39(9-4)30-34-29-37(21-11-7-2)41(27-12-8-3)42(31-34)35-22-17-14-18-23-35/h14-15,17-20,22-25,28-32H,6-13,16,21,26-27H2,1-5H3/b39-30?,45-44+.
What are the key properties of 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene?
1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene has a molecular weight of 598.92 g/mol, XLogP of 13.67, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene is sourced from PubChem (CID 87818651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).