1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)

C76H134N2Ni — CID 87959890

IUPAC1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
SMILESCCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C34H48N2.2C21H43.Ni/c1-5-9-13-14-21-33(32(27-36-35)19-12-8-4)34(30-24-22-28(23-25-30)16-10-6-2)31-20-15-18-29(26-31)17-11-7-3;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h15,18,20,22-26H,5-14,16-17,19,21H2,1-4H3;2*1,3-21H2,2H3;/q;2*-1;+2
InChIKeyIJWSFJOFEOQZTA-UHFFFAOYSA-N
MW1134.61 g/mol
LogP26.66
Rot. Bonds53

About 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)

1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+) (PubChem CID 87959890) has the molecular formula C76H134N2Ni and a molecular weight of 1134.61 g/mol. Its IUPAC name is 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+).

Molecular Properties

Compound Name1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
PubChem CID87959890
Molecular FormulaC76H134N2Ni
Molecular Weight1134.61 g/mol
Exact Mass1132.99
IUPAC Name1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
SMILESCCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C34H48N2.2C21H43.Ni/c1-5-9-13-14-21-33(32(27-36-35)19-12-8-4)34(30-24-22-28(23-25-30)16-10-6-2)31-20-15-18-29(26-31)17-11-7-3;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h15,18,20,22-26H,5-14,16-17,19,21H2,1-4H3;2*1,3-21H2,2H3;/q;2*-1;+2
InChIKeyIJWSFJOFEOQZTA-UHFFFAOYSA-N
XLogP26.66
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds53
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.61
LogP ≤ 526.66
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-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-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
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)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756
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-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
CID 87959285
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene
CID 87959799
1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)?
The IUPAC name of 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+) (CID 87959890) is 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+).
What is the SMILES notation for 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)?
The canonical SMILES for 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+) is CCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)?
The InChIKey is IJWSFJOFEOQZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2.2C21H43.Ni/c1-5-9-13-14-21-33(32(27-36-35)19-12-8-4)34(30-24-22-28(23-25-30)16-10-6-2)31-20-15-18-29(26-31)17-11-7-3;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h15,18,20,22-26H,5-14,16-17,19,21H2,1-4H3;2*1,3-21H2,2H3;/q;2*-1;+2.
What are the key properties of 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)?
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+) has a molecular weight of 1134.61 g/mol, XLogP of 26.66, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+) is sourced from PubChem (CID 87959890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).