tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate

C36H81HoN3O12P3 — CID 139045509

IUPACtris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate
SMILESCC(C)CP(=O)(CC(C)C)CC(C)C.CC(C)CP(=O)(CC(C)C)CC(C)C.CC(C)CP(=O)(CC(C)C)CC(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho+3]
InChIInChI=1S/3C12H27OP.Ho.3NO3/c3*1-10(2)7-14(13,8-11(3)4)9-12(5)6;;3*2-1(3)4/h3*10-12H,7-9H2,1-6H3;;;;/q;;;+3;3*-1
InChIKeyZUNIIMNAQDONRM-UHFFFAOYSA-N
MW1005.90 g/mol
LogP12.24
Rot. Bonds18

About tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate

tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate (PubChem CID 139045509) has the molecular formula C36H81HoN3O12P3 and a molecular weight of 1005.90 g/mol. Its IUPAC name is tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate.

Molecular Properties

Compound Nametris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate
PubChem CID139045509
Molecular FormulaC36H81HoN3O12P3
Molecular Weight1005.90 g/mol
Exact Mass1005.43
IUPAC Nametris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate
SMILESCC(C)CP(=O)(CC(C)C)CC(C)C.CC(C)CP(=O)(CC(C)C)CC(C)C.CC(C)CP(=O)(CC(C)C)CC(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho+3]
InChIInChI=1S/3C12H27OP.Ho.3NO3/c3*1-10(2)7-14(13,8-11(3)4)9-12(5)6;;3*2-1(3)4/h3*10-12H,7-9H2,1-6H3;;;;/q;;;+3;3*-1
InChIKeyZUNIIMNAQDONRM-UHFFFAOYSA-N
XLogP12.24
TPSA249.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.90
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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

diazanium;2-methylpropan-1-olate;nitrate
CID 141168982
2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane
CID 100986668
sodium methyl(2-methylpropyl)phosphinate
CID 141477458
1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane
CID 15109929
bis(2-methylpropyl)phosphinic acid
CID 10233207
2-methylbutane;nitric acid
CID 158412732
2-methyl-3-nitrobutane
CID 13185641
potassium 1-nitroethanolate
CID 101085217
1-nitroethylphosphane
CID 89147319
magnesium;propan-2-ol;dinitrate
CID 172773063
azanide;chromium(3+);trinitrate
CID 131874236
azanide;palladium(2+);dinitrate
CID 91997208

Frequently Asked Questions

What is the IUPAC name of tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate?
The IUPAC name of tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate (CID 139045509) is tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate.
What is the SMILES notation for tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate?
The canonical SMILES for tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate is CC(C)CP(=O)(CC(C)C)CC(C)C.CC(C)CP(=O)(CC(C)C)CC(C)C.CC(C)CP(=O)(CC(C)C)CC(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho+3].
What is the InChIKey of tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate?
The InChIKey is ZUNIIMNAQDONRM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H27OP.Ho.3NO3/c3*1-10(2)7-14(13,8-11(3)4)9-12(5)6;;3*2-1(3)4/h3*10-12H,7-9H2,1-6H3;;;;/q;;;+3;3*-1.
What are the key properties of tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate?
tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate has a molecular weight of 1005.90 g/mol, XLogP of 12.24, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate is sourced from PubChem (CID 139045509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).