CID 134901985

C30H52Th — CID 134901985

IUPAC—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[CH2-]C(C)(C)C.[CH2-]C(C)(C)C.[Th+2]
InChIInChI=1S/2C10H15.2C5H11.Th/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-5(2,3)4;/h2*1-5H3;2*1H2,2-4H3;/q;;2*-1;+2
InChIKeyOYIPUQDAVXKVBH-UHFFFAOYSA-N
MW644.78 g/mol
LogP9.68
Rot. Bonds

About CID 134901985

CID 134901985 (PubChem CID 134901985) has the molecular formula C30H52Th and a molecular weight of 644.78 g/mol.

Molecular Properties

Compound NameCID 134901985
PubChem CID134901985
Molecular FormulaC30H52Th
Molecular Weight644.78 g/mol
Exact Mass644.44
IUPAC Name—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[CH2-]C(C)(C)C.[CH2-]C(C)(C)C.[Th+2]
InChIInChI=1S/2C10H15.2C5H11.Th/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-5(2,3)4;/h2*1-5H3;2*1H2,2-4H3;/q;;2*-1;+2
InChIKeyOYIPUQDAVXKVBH-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 134901985 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134901985?
The IUPAC name of CID 134901985 (CID 134901985) is not available.
What is the SMILES notation for CID 134901985?
The canonical SMILES for CID 134901985 is C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[CH2-]C(C)(C)C.[CH2-]C(C)(C)C.[Th+2].
What is the InChIKey of CID 134901985?
The InChIKey is OYIPUQDAVXKVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.2C5H11.Th/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-5(2,3)4;/h2*1-5H3;2*1H2,2-4H3;/q;;2*-1;+2.
What are the key properties of CID 134901985?
CID 134901985 has a molecular weight of 644.78 g/mol, XLogP of 9.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134901985 is sourced from PubChem (CID 134901985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).