1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)

C37H54N4Ni — CID 87959870

IUPAC1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
SMILESCC#CC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCCC)cc1)c1cccc(CCCCC)c1.C[N-]C.C[N-]C.[Ni+2]
InChIInChI=1S/C33H42N2.2C2H6N.Ni/c1-5-9-12-16-27-21-23-29(24-22-27)33(30-20-14-18-28(25-30)17-13-10-6-2)32(15-8-4)31(26-35-34)19-11-7-3;2*1-3-2;/h14,18,20-25H,5-7,9-13,16-17,19H2,1-4H3;2*1-2H3;/q;2*-1;+2
InChIKeyHQWPQWINZUUVOP-UHFFFAOYSA-N
MW613.56 g/mol
LogP10.23
Rot. Bonds14

About 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)

1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+) (PubChem CID 87959870) has the molecular formula C37H54N4Ni and a molecular weight of 613.56 g/mol. Its IUPAC name is 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+).

Molecular Properties

Compound Name1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
PubChem CID87959870
Molecular FormulaC37H54N4Ni
Molecular Weight613.56 g/mol
Exact Mass612.37
IUPAC Name1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
SMILESCC#CC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCCC)cc1)c1cccc(CCCCC)c1.C[N-]C.C[N-]C.[Ni+2]
InChIInChI=1S/C33H42N2.2C2H6N.Ni/c1-5-9-12-16-27-21-23-29(24-22-27)33(30-20-14-18-28(25-30)17-13-10-6-2)32(15-8-4)31(26-35-34)19-11-7-3;2*1-3-2;/h14,18,20-25H,5-7,9-13,16-17,19H2,1-4H3;2*1-2H3;/q;2*-1;+2
InChIKeyHQWPQWINZUUVOP-UHFFFAOYSA-N
XLogP10.23
TPSA64.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 510.23
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
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-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
CID 87959285
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
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-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756
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-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)
CID 87960190

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)?
The IUPAC name of 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+) (CID 87959870) is 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+).
What is the SMILES notation for 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)?
The canonical SMILES for 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+) is CC#CC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCCC)cc1)c1cccc(CCCCC)c1.C[N-]C.C[N-]C.[Ni+2].
What is the InChIKey of 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)?
The InChIKey is HQWPQWINZUUVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2.2C2H6N.Ni/c1-5-9-12-16-27-21-23-29(24-22-27)33(30-20-14-18-28(25-30)17-13-10-6-2)32(15-8-4)31(26-35-34)19-11-7-3;2*1-3-2;/h14,18,20-25H,5-7,9-13,16-17,19H2,1-4H3;2*1-2H3;/q;2*-1;+2.
What are the key properties of 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)?
1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+) has a molecular weight of 613.56 g/mol, XLogP of 10.23, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+) is sourced from PubChem (CID 87959870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).