CID 19077249

C26H27NOSiTi — CID 19077249

IUPAC—
SMILESC=CC=C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H7NO.C4H6.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;1-3-4-2;;;;/h1-9H;1-5H,(H2,8,9);3-4H,1-2H2;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeySUEBVHUKMCLLNZ-UHFFFAOYSA-M
MW445.46 g/mol
LogP7.47
Rot. Bonds2

About CID 19077249

CID 19077249 (PubChem CID 19077249) has the molecular formula C26H27NOSiTi and a molecular weight of 445.46 g/mol.

Molecular Properties

Compound NameCID 19077249
PubChem CID19077249
Molecular FormulaC26H27NOSiTi
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name—
SMILESC=CC=C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H7NO.C4H6.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;1-3-4-2;;;;/h1-9H;1-5H,(H2,8,9);3-4H,1-2H2;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeySUEBVHUKMCLLNZ-UHFFFAOYSA-M
XLogP7.47
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 19077249 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 19077249?
The IUPAC name of CID 19077249 (CID 19077249) is not available.
What is the SMILES notation for CID 19077249?
The canonical SMILES for CID 19077249 is C=CC=C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 19077249?
The InChIKey is SUEBVHUKMCLLNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9.C7H7NO.C4H6.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;1-3-4-2;;;;/h1-9H;1-5H,(H2,8,9);3-4H,1-2H2;2*1H3;;/q-1;;;2*-1;;+4/p-1.
What are the key properties of CID 19077249?
CID 19077249 has a molecular weight of 445.46 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077249 is sourced from PubChem (CID 19077249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).