neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)

C84H88NdO16P4+7 — CID 11980278

IUPACneodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)
SMILES[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[Nd+3]
InChIInChI=1S/4C21H21O4P.Nd/c4*1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;/h4*4-15H,1-3H3;/q;;;;+3/p+4
InChIKeyKVHOVVXMVUMKQD-UHFFFAOYSA-R
MW1621.75 g/mol
LogP24.80
Rot. Bonds24

About neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)

neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium) (PubChem CID 11980278) has the molecular formula C84H88NdO16P4+7 and a molecular weight of 1621.75 g/mol. Its IUPAC name is neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium).

Molecular Properties

Compound Nameneodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)
PubChem CID11980278
Molecular FormulaC84H88NdO16P4+7
Molecular Weight1621.75 g/mol
Exact Mass1618.41
IUPAC Nameneodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)
SMILES[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[Nd+3]
InChIInChI=1S/4C21H21O4P.Nd/c4*1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;/h4*4-15H,1-3H3;/q;;;;+3/p+4
InChIKeyKVHOVVXMVUMKQD-UHFFFAOYSA-R
XLogP24.80
TPSA196.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.75
LogP ≤ 524.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)?
The IUPAC name of neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium) (CID 11980278) is neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium).
What is the SMILES notation for neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)?
The canonical SMILES for neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium) is [H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[H][O+]=P(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.[Nd+3].
What is the InChIKey of neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)?
The InChIKey is KVHOVVXMVUMKQD-UHFFFAOYSA-R. The full InChI is InChI=1S/4C21H21O4P.Nd/c4*1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;/h4*4-15H,1-3H3;/q;;;;+3/p+4.
What are the key properties of neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium)?
neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium) has a molecular weight of 1621.75 g/mol, XLogP of 24.80, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tetrakis([tris(4-methylphenoxy)-λ5-phosphanylidene]oxidanium) is sourced from PubChem (CID 11980278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).