tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)

C78H126NdO18P3 — CID 139062681

IUPACtris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)
SMILESCC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CO.CO.CO.CO.CO.CO.[Nd+3]
InChIInChI=1S/3C24H35O4P.6CH4O.Nd/c3*1-15(2)19-11-9-12-20(16(3)4)23(19)27-29(25,26)28-24-21(17(5)6)13-10-14-22(24)18(7)8;6*1-2;/h3*9-18H,1-8H3,(H,25,26);6*2H,1H3;/q;;;;;;;;;+3/p-3
InChIKeyVKHYISVAVAEQBS-UHFFFAOYSA-K
MW1589.01 g/mol
LogP18.97
Rot. Bonds24

About tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)

tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+) (PubChem CID 139062681) has the molecular formula C78H126NdO18P3 and a molecular weight of 1589.01 g/mol. Its IUPAC name is tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+).

Molecular Properties

Compound Nametris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)
PubChem CID139062681
Molecular FormulaC78H126NdO18P3
Molecular Weight1589.01 g/mol
Exact Mass1585.72
IUPAC Nametris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)
SMILESCC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CO.CO.CO.CO.CO.CO.[Nd+3]
InChIInChI=1S/3C24H35O4P.6CH4O.Nd/c3*1-15(2)19-11-9-12-20(16(3)4)23(19)27-29(25,26)28-24-21(17(5)6)13-10-14-22(24)18(7)8;6*1-2;/h3*9-18H,1-8H3,(H,25,26);6*2H,1H3;/q;;;;;;;;;+3/p-3
InChIKeyVKHYISVAVAEQBS-UHFFFAOYSA-K
XLogP18.97
TPSA297.15 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001589.01
LogP ≤ 518.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-dichlorophosphoryloxy-1,3-di(propan-2-yl)benzene
CID 14943982
bis(cobalt(2+));bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;bis(2-pyridin-2-ylpyridine)
CID 139165760
ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 118909709
methyl 2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]acetate
CID 164681533
[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate
CID 69301225
[2,6-di(propan-2-yl)phenyl] formate
CID 54331720
2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid
CID 174885101
2-ethoxy-1,3-di(propan-2-yl)benzene
CID 20769463
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)
CID 19810778
chloro-[2,3-di(propan-2-yl)phenoxy]phosphinic acid
CID 151663674

Frequently Asked Questions

What is the IUPAC name of tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)?
The IUPAC name of tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+) (CID 139062681) is tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+).
What is the SMILES notation for tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)?
The canonical SMILES for tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+) is CC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OP(=O)([O-])Oc1c(C(C)C)cccc1C(C)C.CO.CO.CO.CO.CO.CO.[Nd+3].
What is the InChIKey of tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)?
The InChIKey is VKHYISVAVAEQBS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C24H35O4P.6CH4O.Nd/c3*1-15(2)19-11-9-12-20(16(3)4)23(19)27-29(25,26)28-24-21(17(5)6)13-10-14-22(24)18(7)8;6*1-2;/h3*9-18H,1-8H3,(H,25,26);6*2H,1H3;/q;;;;;;;;;+3/p-3.
What are the key properties of tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)?
tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+) has a molecular weight of 1589.01 g/mol, XLogP of 18.97, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+) is sourced from PubChem (CID 139062681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).