1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)

C87H156N2Ni — CID 87960110

IUPAC1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
SMILESCCCCCCc1cc(CCCCCC)cc(C(=CC(C)=C=[N+]=[N-])c2cc(CCCC)cc(CCCC)c2)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C37H54N2.2C25H51.Ni/c1-6-10-14-16-20-33-24-34(21-17-15-11-7-2)28-36(27-33)37(22-30(5)29-39-38)35-25-31(18-12-8-3)23-32(26-35)19-13-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;/h22-28H,6-21H2,1-5H3;2*1,3-25H2,2H3;/q;2*-1;+2
InChIKeyIZHQFPQREWWERP-UHFFFAOYSA-N
MW1288.91 g/mol
LogP30.52
Rot. Bonds63

About 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)

1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane) (PubChem CID 87960110) has the molecular formula C87H156N2Ni and a molecular weight of 1288.91 g/mol. Its IUPAC name is 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane).

Molecular Properties

Compound Name1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
PubChem CID87960110
Molecular FormulaC87H156N2Ni
Molecular Weight1288.91 g/mol
Exact Mass1287.16
IUPAC Name1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
SMILESCCCCCCc1cc(CCCCCC)cc(C(=CC(C)=C=[N+]=[N-])c2cc(CCCC)cc(CCCC)c2)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C37H54N2.2C25H51.Ni/c1-6-10-14-16-20-33-24-34(21-17-15-11-7-2)28-36(27-33)37(22-30(5)29-39-38)35-25-31(18-12-8-3)23-32(26-35)19-13-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;/h22-28H,6-21H2,1-5H3;2*1,3-25H2,2H3;/q;2*-1;+2
InChIKeyIZHQFPQREWWERP-UHFFFAOYSA-N
XLogP30.52
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds63
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.91
LogP ≤ 530.52
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

1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
CID 87959693
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
CID 87959733
5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
CID 87960092
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
CID 87960912
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)?
The IUPAC name of 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane) (CID 87960110) is 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane).
What is the SMILES notation for 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)?
The canonical SMILES for 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane) is CCCCCCc1cc(CCCCCC)cc(C(=CC(C)=C=[N+]=[N-])c2cc(CCCC)cc(CCCC)c2)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)?
The InChIKey is IZHQFPQREWWERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2.2C25H51.Ni/c1-6-10-14-16-20-33-24-34(21-17-15-11-7-2)28-36(27-33)37(22-30(5)29-39-38)35-25-31(18-12-8-3)23-32(26-35)19-13-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;/h22-28H,6-21H2,1-5H3;2*1,3-25H2,2H3;/q;2*-1;+2.
What are the key properties of 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)?
1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane) has a molecular weight of 1288.91 g/mol, XLogP of 30.52, 63 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane) is sourced from PubChem (CID 87960110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).