1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene

C45H68N2 — CID 87960106

IUPAC1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
SMILESCCCCCCC=CCCCc1ccccc1C(=C(CCCCCCCC)C(=C=[N+]=[N-])CCCC)c1ccc(CCCCCC)cc1
InChIInChI=1S/C45H68N2/c1-5-9-13-16-18-19-20-21-24-30-40-31-26-27-33-43(40)45(41-36-34-39(35-37-41)28-23-15-11-7-3)44(32-25-22-17-14-10-6-2)42(38-47-46)29-12-8-4/h19-20,26-27,31,33-37H,5-18,21-25,28-30,32H2,1-4H3
InChIKeyXVNBZTFPBUXZPF-UHFFFAOYSA-N
MW637.05 g/mol
LogP14.23
Rot. Bonds27

About 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene

1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene (PubChem CID 87960106) has the molecular formula C45H68N2 and a molecular weight of 637.05 g/mol. Its IUPAC name is 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene.

Molecular Properties

Compound Name1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
PubChem CID87960106
Molecular FormulaC45H68N2
Molecular Weight637.05 g/mol
Exact Mass636.54
IUPAC Name1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
SMILESCCCCCCC=CCCCc1ccccc1C(=C(CCCCCCCC)C(=C=[N+]=[N-])CCCC)c1ccc(CCCCCC)cc1
InChIInChI=1S/C45H68N2/c1-5-9-13-16-18-19-20-21-24-30-40-31-26-27-33-43(40)45(41-36-34-39(35-37-41)28-23-15-11-7-3)44(32-25-22-17-14-10-6-2)42(38-47-46)29-12-8-4/h19-20,26-27,31,33-37H,5-18,21-25,28-30,32H2,1-4H3
InChIKeyXVNBZTFPBUXZPF-UHFFFAOYSA-N
XLogP14.23
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 514.23
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene
CID 87959256
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
CID 87959255
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
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-[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
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene?
The IUPAC name of 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene (CID 87960106) is 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene.
What is the SMILES notation for 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene?
The canonical SMILES for 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene is CCCCCCC=CCCCc1ccccc1C(=C(CCCCCCCC)C(=C=[N+]=[N-])CCCC)c1ccc(CCCCCC)cc1.
What is the InChIKey of 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene?
The InChIKey is XVNBZTFPBUXZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N2/c1-5-9-13-16-18-19-20-21-24-30-40-31-26-27-33-43(40)45(41-36-34-39(35-37-41)28-23-15-11-7-3)44(32-25-22-17-14-10-6-2)42(38-47-46)29-12-8-4/h19-20,26-27,31,33-37H,5-18,21-25,28-30,32H2,1-4H3.
What are the key properties of 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene?
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene has a molecular weight of 637.05 g/mol, XLogP of 14.23, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene is sourced from PubChem (CID 87960106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).