1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)

C62H102N2Ni — CID 87958756

IUPAC1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
SMILESCCCCCCCCCCCCCCCCCC#CC(=C=[N+]=[N-])C(CCCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCCCCCC)c1.[CH2-]CCCC.[CH2-]CCCC.[Ni+2]
InChIInChI=1S/C52H80N2.2C5H11.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-29-32-37-50(45-54-53)51(39-30-11-7-3)52(48-42-40-46(41-43-48)34-12-8-4)49-38-33-36-47(44-49)35-31-28-16-14-10-6-2;2*1-3-5-4-2;/h33,36,38,40-44H,5-31,34-35,39H2,1-4H3;2*1,3-5H2,2H3;/q;2*-1;+2
InChIKeyPEAVRVXVQBLCKU-UHFFFAOYSA-N
MW934.20 g/mol
LogP20.42
Rot. Bonds36

About 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)

1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane) (PubChem CID 87958756) has the molecular formula C62H102N2Ni and a molecular weight of 934.20 g/mol. Its IUPAC name is 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane).

Molecular Properties

Compound Name1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
PubChem CID87958756
Molecular FormulaC62H102N2Ni
Molecular Weight934.20 g/mol
Exact Mass932.74
IUPAC Name1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
SMILESCCCCCCCCCCCCCCCCCC#CC(=C=[N+]=[N-])C(CCCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCCCCCC)c1.[CH2-]CCCC.[CH2-]CCCC.[Ni+2]
InChIInChI=1S/C52H80N2.2C5H11.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-29-32-37-50(45-54-53)51(39-30-11-7-3)52(48-42-40-46(41-43-48)34-12-8-4)49-38-33-36-47(44-49)35-31-28-16-14-10-6-2;2*1-3-5-4-2;/h33,36,38,40-44H,5-31,34-35,39H2,1-4H3;2*1,3-5H2,2H3;/q;2*-1;+2
InChIKeyPEAVRVXVQBLCKU-UHFFFAOYSA-N
XLogP20.42
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.20
LogP ≤ 520.42
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'}

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Related Compounds

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-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
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-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)
CID 87960190
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
CID 87959285
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
CID 87959051
1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
CID 87959870

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)?
The IUPAC name of 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane) (CID 87958756) is 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane).
What is the SMILES notation for 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)?
The canonical SMILES for 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane) is CCCCCCCCCCCCCCCCCC#CC(=C=[N+]=[N-])C(CCCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCCCCCC)c1.[CH2-]CCCC.[CH2-]CCCC.[Ni+2].
What is the InChIKey of 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)?
The InChIKey is PEAVRVXVQBLCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80N2.2C5H11.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-29-32-37-50(45-54-53)51(39-30-11-7-3)52(48-42-40-46(41-43-48)34-12-8-4)49-38-33-36-47(44-49)35-31-28-16-14-10-6-2;2*1-3-5-4-2;/h33,36,38,40-44H,5-31,34-35,39H2,1-4H3;2*1,3-5H2,2H3;/q;2*-1;+2.
What are the key properties of 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)?
1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane) has a molecular weight of 934.20 g/mol, XLogP of 20.42, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane) is sourced from PubChem (CID 87958756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).