1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)

C108H196N2Ni — CID 87959899

IUPAC1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C(=C(CCCCCC)C(=C=[N+]=[N-])CCCC)c1cccc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C54H86N2.2C27H55.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-41-49-42-35-36-45-52(49)54(50-43-37-39-48(46-50)38-32-11-7-3)53(44-34-14-10-6-2)51(47-56-55)40-12-8-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h30-31,35-37,39,42-43,45-46H,5-29,32-34,38,40-41,44H2,1-4H3;2*1,3-27H2,2H3;/q;2*-1;+2
InChIKeyRPWBNHWYTJOMJK-UHFFFAOYSA-N
MW1581.46 g/mol
LogP38.92
Rot. Bonds84

About 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)

1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+) (PubChem CID 87959899) has the molecular formula C108H196N2Ni and a molecular weight of 1581.46 g/mol. Its IUPAC name is 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+).

Molecular Properties

Compound Name1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
PubChem CID87959899
Molecular FormulaC108H196N2Ni
Molecular Weight1581.46 g/mol
Exact Mass1579.48
IUPAC Name1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C(=C(CCCCCC)C(=C=[N+]=[N-])CCCC)c1cccc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C54H86N2.2C27H55.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-41-49-42-35-36-45-52(49)54(50-43-37-39-48(46-50)38-32-11-7-3)53(44-34-14-10-6-2)51(47-56-55)40-12-8-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h30-31,35-37,39,42-43,45-46H,5-29,32-34,38,40-41,44H2,1-4H3;2*1,3-27H2,2H3;/q;2*-1;+2
InChIKeyRPWBNHWYTJOMJK-UHFFFAOYSA-N
XLogP38.92
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds84
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001581.46
LogP ≤ 538.92
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+) with MolForge

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Related Compounds

1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
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-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)?
The IUPAC name of 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+) (CID 87959899) is 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+).
What is the SMILES notation for 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)?
The canonical SMILES for 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+) is CCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C(=C(CCCCCC)C(=C=[N+]=[N-])CCCC)c1cccc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)?
The InChIKey is RPWBNHWYTJOMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86N2.2C27H55.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-41-49-42-35-36-45-52(49)54(50-43-37-39-48(46-50)38-32-11-7-3)53(44-34-14-10-6-2)51(47-56-55)40-12-8-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h30-31,35-37,39,42-43,45-46H,5-29,32-34,38,40-41,44H2,1-4H3;2*1,3-27H2,2H3;/q;2*-1;+2.
What are the key properties of 1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)?
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+) has a molecular weight of 1581.46 g/mol, XLogP of 38.92, 84 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-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+) is sourced from PubChem (CID 87959899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).