5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)

C67H116N2Ni — CID 87960092

IUPAC5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
SMILESCCCCCc1cc(C(=CC(=C=[N+]=[N-])CCCC)c2cc(CC)c(CC)c(CC)c2)cc(CCCCC)c1CCCCC.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C41H62N2.2C13H27.Ni/c1-8-15-19-23-35-29-38(30-36(24-20-16-9-2)40(35)25-21-17-10-3)41(26-32(31-43-42)22-18-11-4)37-27-33(12-5)39(14-7)34(13-6)28-37;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*1,3-13H2,2H3;/q;2*-1;+2
InChIKeyKLXMCALFSZCFRR-UHFFFAOYSA-N
MW1008.37 g/mol
LogP22.28
Rot. Bonds41

About 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)

5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane) (PubChem CID 87960092) has the molecular formula C67H116N2Ni and a molecular weight of 1008.37 g/mol. Its IUPAC name is 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane).

Molecular Properties

Compound Name5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
PubChem CID87960092
Molecular FormulaC67H116N2Ni
Molecular Weight1008.37 g/mol
Exact Mass1006.85
IUPAC Name5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
SMILESCCCCCc1cc(C(=CC(=C=[N+]=[N-])CCCC)c2cc(CC)c(CC)c(CC)c2)cc(CCCCC)c1CCCCC.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C41H62N2.2C13H27.Ni/c1-8-15-19-23-35-29-38(30-36(24-20-16-9-2)40(35)25-21-17-10-3)41(26-32(31-43-42)22-18-11-4)37-27-33(12-5)39(14-7)34(13-6)28-37;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*1,3-13H2,2H3;/q;2*-1;+2
InChIKeyKLXMCALFSZCFRR-UHFFFAOYSA-N
XLogP22.28
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.37
LogP ≤ 522.28
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

5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)
CID 87959824
1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
CID 87959693
5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)
CID 87960645
1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
CID 87960110
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247
5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)
CID 87960651
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
CID 87959930
1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel
CID 173203293

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)?
The IUPAC name of 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane) (CID 87960092) is 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane).
What is the SMILES notation for 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)?
The canonical SMILES for 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane) is CCCCCc1cc(C(=CC(=C=[N+]=[N-])CCCC)c2cc(CC)c(CC)c(CC)c2)cc(CCCCC)c1CCCCC.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2].
What is the InChIKey of 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)?
The InChIKey is KLXMCALFSZCFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2.2C13H27.Ni/c1-8-15-19-23-35-29-38(30-36(24-20-16-9-2)40(35)25-21-17-10-3)41(26-32(31-43-42)22-18-11-4)37-27-33(12-5)39(14-7)34(13-6)28-37;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*1,3-13H2,2H3;/q;2*-1;+2.
What are the key properties of 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)?
5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane) has a molecular weight of 1008.37 g/mol, XLogP of 22.28, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane) is sourced from PubChem (CID 87960092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).