1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene

C30H40N2 — CID 87958816

IUPAC1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
SMILESCCCCCCc1cccc(C(=C(C=C=[N+]=[N-])CCCC)c2ccc(CCCC)cc2)c1
InChIInChI=1S/C30H40N2/c1-4-7-10-11-14-26-15-12-17-29(24-26)30(27(16-9-6-3)22-23-32-31)28-20-18-25(19-21-28)13-8-5-2/h12,15,17-22,24H,4-11,13-14,16H2,1-3H3
InChIKeyCPIRCPYLTJMRMO-UHFFFAOYSA-N
MW428.66 g/mol
LogP8.60
Rot. Bonds14

About 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene

1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene (PubChem CID 87958816) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
PubChem CID87958816
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
SMILESCCCCCCc1cccc(C(=C(C=C=[N+]=[N-])CCCC)c2ccc(CCCC)cc2)c1
InChIInChI=1S/C30H40N2/c1-4-7-10-11-14-26-15-12-17-29(24-26)30(27(16-9-6-3)22-23-32-31)28-20-18-25(19-21-28)13-8-5-2/h12,15,17-22,24H,4-11,13-14,16H2,1-3H3
InChIKeyCPIRCPYLTJMRMO-UHFFFAOYSA-N
XLogP8.60
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
CID 87959051
1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
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-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
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-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
CID 87959285
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
[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
CID 87959414
5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel
CID 173203293

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene?
The IUPAC name of 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene (CID 87958816) is 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene?
The canonical SMILES for 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene is CCCCCCc1cccc(C(=C(C=C=[N+]=[N-])CCCC)c2ccc(CCCC)cc2)c1.
What is the InChIKey of 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene?
The InChIKey is CPIRCPYLTJMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-4-7-10-11-14-26-15-12-17-29(24-26)30(27(16-9-6-3)22-23-32-31)28-20-18-25(19-21-28)13-8-5-2/h12,15,17-22,24H,4-11,13-14,16H2,1-3H3.
What are the key properties of 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene?
1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene has a molecular weight of 428.66 g/mol, XLogP of 8.60, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene is sourced from PubChem (CID 87958816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).