5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)

C51H84N2Ni — CID 87960651

IUPAC5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)
SMILESCCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCC)c(CCC)c(CCC)c1)c1cc(CCCCC)c(CCCCC)c(CCCCC)c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C49H78N2.2CH3.Ni/c1-9-17-22-29-41-36-45(37-42(30-23-18-10-2)47(41)33-25-20-12-4)49(48(32-21-13-5)43(38-51-50)31-24-19-11-3)44-34-39(26-14-6)46(28-16-8)40(35-44)27-15-7;;;/h34-37H,9-33H2,1-8H3;2*1H3;/q;2*-1;+2
InChIKeyPGTFLSPQPWLHCU-UHFFFAOYSA-N
MW783.94 g/mol
LogP16.04
Rot. Bonds28

About 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)

5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+) (PubChem CID 87960651) has the molecular formula C51H84N2Ni and a molecular weight of 783.94 g/mol. Its IUPAC name is 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+).

Molecular Properties

Compound Name5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)
PubChem CID87960651
Molecular FormulaC51H84N2Ni
Molecular Weight783.94 g/mol
Exact Mass782.60
IUPAC Name5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)
SMILESCCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCC)c(CCC)c(CCC)c1)c1cc(CCCCC)c(CCCCC)c(CCCCC)c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C49H78N2.2CH3.Ni/c1-9-17-22-29-41-36-45(37-42(30-23-18-10-2)47(41)33-25-20-12-4)49(48(32-21-13-5)43(38-51-50)31-24-19-11-3)44-34-39(26-14-6)46(28-16-8)40(35-44)27-15-7;;;/h34-37H,9-33H2,1-8H3;2*1H3;/q;2*-1;+2
InChIKeyPGTFLSPQPWLHCU-UHFFFAOYSA-N
XLogP16.04
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.94
LogP ≤ 516.04
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-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844
5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)
CID 87959824
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
CID 87960912
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel
CID 173203293
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-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)?
The IUPAC name of 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+) (CID 87960651) is 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+).
What is the SMILES notation for 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)?
The canonical SMILES for 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+) is CCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCC)c(CCC)c(CCC)c1)c1cc(CCCCC)c(CCCCC)c(CCCCC)c1.[CH3-].[CH3-].[Ni+2].
What is the InChIKey of 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)?
The InChIKey is PGTFLSPQPWLHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N2.2CH3.Ni/c1-9-17-22-29-41-36-45(37-42(30-23-18-10-2)47(41)33-25-20-12-4)49(48(32-21-13-5)43(38-51-50)31-24-19-11-3)44-34-39(26-14-6)46(28-16-8)40(35-44)27-15-7;;;/h34-37H,9-33H2,1-8H3;2*1H3;/q;2*-1;+2.
What are the key properties of 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)?
5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+) has a molecular weight of 783.94 g/mol, XLogP of 16.04, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+) is sourced from PubChem (CID 87960651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).