1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)

C54H86N2Ni — CID 87959255

IUPAC1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c1ccc(CCCC)cc1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C52H80N2.2CH3.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-37-47-38-33-34-40-50(47)52(48-43-41-46(42-44-48)35-10-6-2)51(39-12-8-4)49(45-54-53)36-11-7-3;;;/h33-34,38,40-44H,5-28,31-32,35-37,39H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeySCMOHOAXVGBPEA-UHFFFAOYSA-N
MW821.99 g/mol
LogP17.30
Rot. Bonds32

About 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)

1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+) (PubChem CID 87959255) has the molecular formula C54H86N2Ni and a molecular weight of 821.99 g/mol. Its IUPAC name is 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+).

Molecular Properties

Compound Name1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
PubChem CID87959255
Molecular FormulaC54H86N2Ni
Molecular Weight821.99 g/mol
Exact Mass820.61
IUPAC Name1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c1ccc(CCCC)cc1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C52H80N2.2CH3.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-37-47-38-33-34-40-50(47)52(48-43-41-46(42-44-48)35-10-6-2)51(39-12-8-4)49(45-54-53)36-11-7-3;;;/h33-34,38,40-44H,5-28,31-32,35-37,39H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeySCMOHOAXVGBPEA-UHFFFAOYSA-N
XLogP17.30
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.99
LogP ≤ 517.30
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-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene
CID 87959256
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
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)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
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-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene
CID 87959078
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)?
The IUPAC name of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+) (CID 87959255) is 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+).
What is the SMILES notation for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)?
The canonical SMILES for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+) is CCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c1ccc(CCCC)cc1.[CH3-].[CH3-].[Ni+2].
What is the InChIKey of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)?
The InChIKey is SCMOHOAXVGBPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80N2.2CH3.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-37-47-38-33-34-40-50(47)52(48-43-41-46(42-44-48)35-10-6-2)51(39-12-8-4)49(45-54-53)36-11-7-3;;;/h33-34,38,40-44H,5-28,31-32,35-37,39H2,1-4H3;2*1H3;/q;2*-1;+2.
What are the key properties of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)?
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+) has a molecular weight of 821.99 g/mol, XLogP of 17.30, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+) is sourced from PubChem (CID 87959255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).