CID 59817205

C38H46O3Te- — CID 59817205

IUPAC—
SMILESCC(C)(C)C1=CC(=C(C2=C([O-])C(=CC3=CC(C(C)(C)C)=[Te]C(C(C)(C)C)=C3)C2=O)c2ccccc2)C=C(C(C)(C)C)O1
InChIInChI=1S/C38H47O3Te/c1-35(2,3)27-21-25(22-28(41-27)36(4,5)6)31(24-16-14-13-15-17-24)32-33(39)26(34(32)40)18-23-19-29(37(7,8)9)42-30(20-23)38(10,11)12/h13-22,39H,1-12H3/p-1
InChIKeyQVYKVIYIBHRCJI-UHFFFAOYSA-M
MW678.38 g/mol
LogP8.25
Rot. Bonds3

About CID 59817205

CID 59817205 (PubChem CID 59817205) has the molecular formula C38H46O3Te- and a molecular weight of 678.38 g/mol.

Molecular Properties

Compound NameCID 59817205
PubChem CID59817205
Molecular FormulaC38H46O3Te-
Molecular Weight678.38 g/mol
Exact Mass680.25
IUPAC Name—
SMILESCC(C)(C)C1=CC(=C(C2=C([O-])C(=CC3=CC(C(C)(C)C)=[Te]C(C(C)(C)C)=C3)C2=O)c2ccccc2)C=C(C(C)(C)C)O1
InChIInChI=1S/C38H47O3Te/c1-35(2,3)27-21-25(22-28(41-27)36(4,5)6)31(24-16-14-13-15-17-24)32-33(39)26(34(32)40)18-23-19-29(37(7,8)9)42-30(20-23)38(10,11)12/h13-22,39H,1-12H3/p-1
InChIKeyQVYKVIYIBHRCJI-UHFFFAOYSA-M
XLogP8.25
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.38
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 59817205 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 59817205?
The IUPAC name of CID 59817205 (CID 59817205) is not available.
What is the SMILES notation for CID 59817205?
The canonical SMILES for CID 59817205 is CC(C)(C)C1=CC(=C(C2=C([O-])C(=CC3=CC(C(C)(C)C)=[Te]C(C(C)(C)C)=C3)C2=O)c2ccccc2)C=C(C(C)(C)C)O1.
What is the InChIKey of CID 59817205?
The InChIKey is QVYKVIYIBHRCJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H47O3Te/c1-35(2,3)27-21-25(22-28(41-27)36(4,5)6)31(24-16-14-13-15-17-24)32-33(39)26(34(32)40)18-23-19-29(37(7,8)9)42-30(20-23)38(10,11)12/h13-22,39H,1-12H3/p-1.
What are the key properties of CID 59817205?
CID 59817205 has a molecular weight of 678.38 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59817205 is sourced from PubChem (CID 59817205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).