bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)

C20H30Th — CID 173316501

IUPACbis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Th+2]
InChIInChI=1S/2C10H15.Th/c2*1-7-6-10(4,5)9(3)8(7)2;/h2*1-5H3;/q2*-1;+2
InChIKeyYSFUAUMIGKIVEW-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.22
Rot. Bonds

About bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)

bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+) (PubChem CID 173316501) has the molecular formula C20H30Th and a molecular weight of 502.50 g/mol. Its IUPAC name is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+).

Molecular Properties

Compound Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)
PubChem CID173316501
Molecular FormulaC20H30Th
Molecular Weight502.50 g/mol
Exact Mass502.27
IUPAC Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Th+2]
InChIInChI=1S/2C10H15.Th/c2*1-7-6-10(4,5)9(3)8(7)2;/h2*1-5H3;/q2*-1;+2
InChIKeyYSFUAUMIGKIVEW-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.22
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 bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)?
The IUPAC name of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+) (CID 173316501) is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+).
What is the SMILES notation for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)?
The canonical SMILES for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+) is CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Th+2].
What is the InChIKey of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)?
The InChIKey is YSFUAUMIGKIVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.Th/c2*1-7-6-10(4,5)9(3)8(7)2;/h2*1-5H3;/q2*-1;+2.
What are the key properties of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)?
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+) has a molecular weight of 502.50 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+) is sourced from PubChem (CID 173316501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).