1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene

C28H36N2 — CID 87959285

IUPAC1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
SMILESCCCCc1ccc(C(=C(CC)C(=C=[N+]=[N-])CC)c2cccc(CCCC)c2)cc1
InChIInChI=1S/C28H36N2/c1-5-9-12-22-16-18-25(19-17-22)28(27(8-4)24(7-3)21-30-29)26-15-11-14-23(20-26)13-10-6-2/h11,14-20H,5-10,12-13H2,1-4H3
InChIKeyFIMYXZXMDQADOK-UHFFFAOYSA-N
MW400.61 g/mol
LogP7.82
Rot. Bonds11

About 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene

1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene (PubChem CID 87959285) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene.

Molecular Properties

Compound Name1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
PubChem CID87959285
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
SMILESCCCCc1ccc(C(=C(CC)C(=C=[N+]=[N-])CC)c2cccc(CCCC)c2)cc1
InChIInChI=1S/C28H36N2/c1-5-9-12-22-16-18-25(19-17-22)28(27(8-4)24(7-3)21-30-29)26-15-11-14-23(20-26)13-10-6-2/h11,14-20H,5-10,12-13H2,1-4H3
InChIKeyFIMYXZXMDQADOK-UHFFFAOYSA-N
XLogP7.82
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.82
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-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene
CID 87959799
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
CID 87959870
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene?
The IUPAC name of 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene (CID 87959285) is 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene.
What is the SMILES notation for 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene?
The canonical SMILES for 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene is CCCCc1ccc(C(=C(CC)C(=C=[N+]=[N-])CC)c2cccc(CCCC)c2)cc1.
What is the InChIKey of 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene?
The InChIKey is FIMYXZXMDQADOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c1-5-9-12-22-16-18-25(19-17-22)28(27(8-4)24(7-3)21-30-29)26-15-11-14-23(20-26)13-10-6-2/h11,14-20H,5-10,12-13H2,1-4H3.
What are the key properties of 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene?
1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene has a molecular weight of 400.61 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene is sourced from PubChem (CID 87959285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).