CID 173190147

C52H49HfSi-3 — CID 173190147

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.[Hf].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H21.C12H7Si.Hf/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*5-14H,4H2,1-3H3;1-7H;/q3*-1;
InChIKeyYMLJSTLUJGFVCN-UHFFFAOYSA-N
MW880.54 g/mol
LogP13.21
Rot. Bonds6

About CID 173190147

CID 173190147 (PubChem CID 173190147) has the molecular formula C52H49HfSi-3 and a molecular weight of 880.54 g/mol.

Molecular Properties

Compound NameCID 173190147
PubChem CID173190147
Molecular FormulaC52H49HfSi-3
Molecular Weight880.54 g/mol
Exact Mass881.31
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.[Hf].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H21.C12H7Si.Hf/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*5-14H,4H2,1-3H3;1-7H;/q3*-1;
InChIKeyYMLJSTLUJGFVCN-UHFFFAOYSA-N
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.54
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 173190147 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 173190147?
The IUPAC name of CID 173190147 (CID 173190147) is not available.
What is the SMILES notation for CID 173190147?
The canonical SMILES for CID 173190147 is CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.[Hf].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173190147?
The InChIKey is YMLJSTLUJGFVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21.C12H7Si.Hf/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*5-14H,4H2,1-3H3;1-7H;/q3*-1;.
What are the key properties of CID 173190147?
CID 173190147 has a molecular weight of 880.54 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190147 is sourced from PubChem (CID 173190147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).