1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)

C34H46N2Ni — CID 87960190

IUPAC1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)
SMILESCCCCC#CC(=C=[N+]=[N-])C(C)=C(c1cccc(CCCC)c1)c1cccc(CCCCC)c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C32H40N2.2CH3.Ni/c1-5-8-11-13-20-31(25-34-33)26(4)32(29-21-14-18-27(23-29)16-10-7-3)30-22-15-19-28(24-30)17-12-9-6-2;;;/h14-15,18-19,21-24H,5-12,16-17H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeyZTSIPNVHHUINJJ-UHFFFAOYSA-N
MW541.45 g/mol
LogP9.50
Rot. Bonds12

About 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)

1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+) (PubChem CID 87960190) has the molecular formula C34H46N2Ni and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+).

Molecular Properties

Compound Name1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)
PubChem CID87960190
Molecular FormulaC34H46N2Ni
Molecular Weight541.45 g/mol
Exact Mass540.30
IUPAC Name1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)
SMILESCCCCC#CC(=C=[N+]=[N-])C(C)=C(c1cccc(CCCC)c1)c1cccc(CCCCC)c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C32H40N2.2CH3.Ni/c1-5-8-11-13-20-31(25-34-33)26(4)32(29-21-14-18-27(23-29)16-10-7-3)30-22-15-19-28(24-30)17-12-9-6-2;;;/h14-15,18-19,21-24H,5-12,16-17H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeyZTSIPNVHHUINJJ-UHFFFAOYSA-N
XLogP9.50
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 59.50
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-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
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-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
CID 87959870
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
sodium 3-pentylbenzoate
CID 169082106
3-octylbenzoate
CID 140615261
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-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
lithium 3-butylbenzoate
CID 101299949

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)?
The IUPAC name of 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+) (CID 87960190) is 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+).
What is the SMILES notation for 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)?
The canonical SMILES for 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+) is CCCCC#CC(=C=[N+]=[N-])C(C)=C(c1cccc(CCCC)c1)c1cccc(CCCCC)c1.[CH3-].[CH3-].[Ni+2].
What is the InChIKey of 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)?
The InChIKey is ZTSIPNVHHUINJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2.2CH3.Ni/c1-5-8-11-13-20-31(25-34-33)26(4)32(29-21-14-18-27(23-29)16-10-7-3)30-22-15-19-28(24-30)17-12-9-6-2;;;/h14-15,18-19,21-24H,5-12,16-17H2,1-4H3;2*1H3;/q;2*-1;+2.
What are the key properties of 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+)?
1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+) has a molecular weight of 541.45 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(diazomethylidene)-2-methyl-1-(3-pentylphenyl)non-1-en-4-ynyl]benzene;carbanide;nickel(2+) is sourced from PubChem (CID 87960190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).