neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)

C27H39Nd — CID 74765419

IUPACneodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Nd+3]
InChIInChI=1S/3C9H13.Nd/c3*1-6-5-7(2)9(4)8(6)3;/h3*6H,1-4H3;/q3*-1;+3
InChIKeyAKBMFVSUWKMRTD-UHFFFAOYSA-N
MW507.85 g/mol
LogP8.17
Rot. Bonds

About neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)

neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) (PubChem CID 74765419) has the molecular formula C27H39Nd and a molecular weight of 507.85 g/mol. Its IUPAC name is neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene).

Molecular Properties

Compound Nameneodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
PubChem CID74765419
Molecular FormulaC27H39Nd
Molecular Weight507.85 g/mol
Exact Mass505.21
IUPAC Nameneodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Nd+3]
InChIInChI=1S/3C9H13.Nd/c3*1-6-5-7(2)9(4)8(6)3;/h3*6H,1-4H3;/q3*-1;+3
InChIKeyAKBMFVSUWKMRTD-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The IUPAC name of neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) (CID 74765419) is neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene).
What is the SMILES notation for neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The canonical SMILES for neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) is CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Nd+3].
What is the InChIKey of neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The InChIKey is AKBMFVSUWKMRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13.Nd/c3*1-6-5-7(2)9(4)8(6)3;/h3*6H,1-4H3;/q3*-1;+3.
What are the key properties of neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) has a molecular weight of 507.85 g/mol, XLogP of 8.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) is sourced from PubChem (CID 74765419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).