1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene

C65H106N2 — CID 173203247

IUPAC1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
SMILESCCCCCCCCCCCCCCCCC=CCCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCC)c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H106N2/c1-4-7-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-46-53-62-55-48-50-57-64(62)65(58-60(59-67-66)51-44-9-6-3)63-56-49-47-54-61(63)52-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-8-5-2/h38-41,47-50,54-58H,4-37,42-46,51-53H2,1-3H3
InChIKeyYHQXUEHJCFACHI-UHFFFAOYSA-N
MW915.58 g/mol
LogP21.81
Rot. Bonds47

About 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene

1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene (PubChem CID 173203247) has the molecular formula C65H106N2 and a molecular weight of 915.58 g/mol. Its IUPAC name is 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene.

Molecular Properties

Compound Name1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
PubChem CID173203247
Molecular FormulaC65H106N2
Molecular Weight915.58 g/mol
Exact Mass914.84
IUPAC Name1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
SMILESCCCCCCCCCCCCCCCCC=CCCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCC)c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H106N2/c1-4-7-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-46-53-62-55-48-50-57-64(62)65(58-60(59-67-66)51-44-9-6-3)63-56-49-47-54-61(63)52-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-8-5-2/h38-41,47-50,54-58H,4-37,42-46,51-53H2,1-3H3
InChIKeyYHQXUEHJCFACHI-UHFFFAOYSA-N
XLogP21.81
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.58
LogP ≤ 521.81
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-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
CID 87959700
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022
1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
CID 87959930
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
1-[(E)-henicos-4-enyl]naphthalene
CID 101307724
5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
CID 87960092
3-(2-undec-2-enoylphenyl)propanamide
CID 141158106
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene?
The IUPAC name of 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene (CID 173203247) is 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene.
What is the SMILES notation for 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene?
The canonical SMILES for 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene is CCCCCCCCCCCCCCCCC=CCCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCC)c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene?
The InChIKey is YHQXUEHJCFACHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H106N2/c1-4-7-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-46-53-62-55-48-50-57-64(62)65(58-60(59-67-66)51-44-9-6-3)63-56-49-47-54-61(63)52-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-8-5-2/h38-41,47-50,54-58H,4-37,42-46,51-53H2,1-3H3.
What are the key properties of 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene?
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene has a molecular weight of 915.58 g/mol, XLogP of 21.81, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene is sourced from PubChem (CID 173203247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).