5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel

C44H68N2Ni — CID 173203293

IUPAC5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel
SMILESCCCCCc1cc(C(=C(C=C=[N+]=[N-])CCCC)c2cc(CCC)c(CCC)c(CCC)c2)cc(CCCCC)c1CCCCC.[Ni]
InChIInChI=1S/C44H68N2.Ni/c1-8-15-19-26-38-33-41(34-39(27-20-16-9-2)43(38)28-21-17-10-3)44(35(25-18-11-4)29-30-46-45)40-31-36(22-12-5)42(24-14-7)37(32-40)23-13-6;/h29,31-34H,8-28H2,1-7H3;
InChIKeyWSNXBLFPJYVXJM-UHFFFAOYSA-N
MW683.74 g/mol
LogP13.19
Rot. Bonds24

About 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel

5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel (PubChem CID 173203293) has the molecular formula C44H68N2Ni and a molecular weight of 683.74 g/mol. Its IUPAC name is 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel.

Molecular Properties

Compound Name5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel
PubChem CID173203293
Molecular FormulaC44H68N2Ni
Molecular Weight683.74 g/mol
Exact Mass682.47
IUPAC Name5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel
SMILESCCCCCc1cc(C(=C(C=C=[N+]=[N-])CCCC)c2cc(CCC)c(CCC)c(CCC)c2)cc(CCCCC)c1CCCCC.[Ni]
InChIInChI=1S/C44H68N2.Ni/c1-8-15-19-26-38-33-41(34-39(27-20-16-9-2)43(38)28-21-17-10-3)44(35(25-18-11-4)29-30-46-45)40-31-36(22-12-5)42(24-14-7)37(32-40)23-13-6;/h29,31-34H,8-28H2,1-7H3;
InChIKeyWSNXBLFPJYVXJM-UHFFFAOYSA-N
XLogP13.19
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 513.19
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

5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)
CID 87960651
1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844
1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
CID 87959051
5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)
CID 87959824
5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
CID 87960092
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)
CID 87960645
5-ethenyl-1,2,3-tripentylbenzene
CID 123244940
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
CID 87959733
[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
CID 87959414

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel?
The IUPAC name of 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel (CID 173203293) is 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel.
What is the SMILES notation for 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel?
The canonical SMILES for 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel is CCCCCc1cc(C(=C(C=C=[N+]=[N-])CCCC)c2cc(CCC)c(CCC)c(CCC)c2)cc(CCCCC)c1CCCCC.[Ni].
What is the InChIKey of 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel?
The InChIKey is WSNXBLFPJYVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2.Ni/c1-8-15-19-26-38-33-41(34-39(27-20-16-9-2)43(38)28-21-17-10-3)44(35(25-18-11-4)29-30-46-45)40-31-36(22-12-5)42(24-14-7)37(32-40)23-13-6;/h29,31-34H,8-28H2,1-7H3;.
What are the key properties of 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel?
5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel has a molecular weight of 683.74 g/mol, XLogP of 13.19, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel is sourced from PubChem (CID 173203293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).