methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane

C25H42NNiO4P — CID 176808515

IUPACmethyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane
SMILESCCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)OCCOPC)c1.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C19H28NO4P.2C3H7.Ni/c1-4-5-6-7-8-9-10-17-11-12-19(20(21)22)18(15-17)16(2)23-13-14-24-25-3;2*1-3-2;/h11-12,15-16,25H,4-8,13-14H2,1-3H3;2*1,3H2,2H3;/q;2*-1;+2
InChIKeyWBPMKMWEYFHGFC-UHFFFAOYSA-N
MW510.28 g/mol
LogP7.69
Rot. Bonds11

About methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane

methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane (PubChem CID 176808515) has the molecular formula C25H42NNiO4P and a molecular weight of 510.28 g/mol. Its IUPAC name is methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane.

Molecular Properties

Compound Namemethyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane
PubChem CID176808515
Molecular FormulaC25H42NNiO4P
Molecular Weight510.28 g/mol
Exact Mass509.22
IUPAC Namemethyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane
SMILESCCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)OCCOPC)c1.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C19H28NO4P.2C3H7.Ni/c1-4-5-6-7-8-9-10-17-11-12-19(20(21)22)18(15-17)16(2)23-13-14-24-25-3;2*1-3-2;/h11-12,15-16,25H,4-8,13-14H2,1-3H3;2*1,3H2,2H3;/q;2*-1;+2
InChIKeyWBPMKMWEYFHGFC-UHFFFAOYSA-N
XLogP7.69
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.28
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol
CID 169081145
1-(2-nitro-5-oct-1-ynylphenyl)ethanone
CID 169081144
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
CID 66988863
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile
CID 176808512
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
5-heptoxy-2-nitrobenzonitrile
CID 115501456
1-icosan-8-yl-2-nitrobenzene
CID 175494481
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane?
The IUPAC name of methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane (CID 176808515) is methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane.
What is the SMILES notation for methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane?
The canonical SMILES for methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane is CCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)OCCOPC)c1.[CH2-]CC.[CH2-]CC.[Ni+2].
What is the InChIKey of methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane?
The InChIKey is WBPMKMWEYFHGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO4P.2C3H7.Ni/c1-4-5-6-7-8-9-10-17-11-12-19(20(21)22)18(15-17)16(2)23-13-14-24-25-3;2*1-3-2;/h11-12,15-16,25H,4-8,13-14H2,1-3H3;2*1,3H2,2H3;/q;2*-1;+2.
What are the key properties of methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane?
methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane has a molecular weight of 510.28 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane is sourced from PubChem (CID 176808515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).