1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene

C22H24N2 — CID 87960510

IUPAC1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene
SMILESCCCCc1ccc(C(=CC=C=[N+]=[N-])c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H24N2/c1-3-5-7-19-11-15-21(16-12-19)22(8-6-17-24-23)20-13-9-18(4-2)10-14-20/h6,8-16H,3-5,7H2,1-2H3
InChIKeyGXGVQNYIPWSFIR-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.48
Rot. Bonds7

About 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene

1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene (PubChem CID 87960510) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene
PubChem CID87960510
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene
SMILESCCCCc1ccc(C(=CC=C=[N+]=[N-])c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H24N2/c1-3-5-7-19-11-15-21(16-12-19)22(8-6-17-24-23)20-13-9-18(4-2)10-14-20/h6,8-16H,3-5,7H2,1-2H3
InChIKeyGXGVQNYIPWSFIR-UHFFFAOYSA-N
XLogP5.48
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)
CID 87960509
1-ethyl-4-octacosylbenzene
CID 175218304
1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene
CID 118911708
1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031
1-butyl-4-nonylbenzene
CID 59545302
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068
1,4-diethylbenzene;heptane
CID 175370860
1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
1-(1-azidoethenyl)-4-pentylbenzene
CID 176909634
1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene?
The IUPAC name of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene (CID 87960510) is 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene?
The canonical SMILES for 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene is CCCCc1ccc(C(=CC=C=[N+]=[N-])c2ccc(CC)cc2)cc1.
What is the InChIKey of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene?
The InChIKey is GXGVQNYIPWSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-3-5-7-19-11-15-21(16-12-19)22(8-6-17-24-23)20-13-9-18(4-2)10-14-20/h6,8-16H,3-5,7H2,1-2H3.
What are the key properties of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene?
1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene has a molecular weight of 316.45 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 87960510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).