CID 173187946

C22H33Cl2NOSiTi — CID 173187946

IUPAC—
SMILESCC(C)(C)c1ccccc1C([NH-])=O.CC1=[C-]C(C)C(C)=C1C.C[Si]C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H15NO.C9H13.C2H6Si.2ClH.Ti/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-7H,1-3H3,(H2,12,13);6H,1-4H3;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyJIMBCLSPHFOLQU-UHFFFAOYSA-K
MW474.37 g/mol
LogP0.69
Rot. Bonds1

About CID 173187946

CID 173187946 (PubChem CID 173187946) has the molecular formula C22H33Cl2NOSiTi and a molecular weight of 474.37 g/mol.

Molecular Properties

Compound NameCID 173187946
PubChem CID173187946
Molecular FormulaC22H33Cl2NOSiTi
Molecular Weight474.37 g/mol
Exact Mass473.12
IUPAC Name—
SMILESCC(C)(C)c1ccccc1C([NH-])=O.CC1=[C-]C(C)C(C)=C1C.C[Si]C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H15NO.C9H13.C2H6Si.2ClH.Ti/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-7H,1-3H3,(H2,12,13);6H,1-4H3;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyJIMBCLSPHFOLQU-UHFFFAOYSA-K
XLogP0.69
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 50.69
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'}

Analyze CID 173187946 with MolForge

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

Launch Full Analysis

Related Compounds

CID 173188362
CID 173188362
benzamide;carbanide;silane;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 173229630
benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 21465836
(2,3-dimethyl-3-silylbutan-2-yl)azanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dichloride
CID 173178949
1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride
CID 22555133
neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
CID 74765419
bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);zirconium(2+)
CID 18431322
CID 173146534
CID 173146534
CID 173187713
CID 173187713
methylidenehafnium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 19351721
CID 173068449
CID 173068449
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194

Frequently Asked Questions

What is the IUPAC name of CID 173187946?
The IUPAC name of CID 173187946 (CID 173187946) is not available.
What is the SMILES notation for CID 173187946?
The canonical SMILES for CID 173187946 is CC(C)(C)c1ccccc1C([NH-])=O.CC1=[C-]C(C)C(C)=C1C.C[Si]C.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of CID 173187946?
The InChIKey is JIMBCLSPHFOLQU-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H15NO.C9H13.C2H6Si.2ClH.Ti/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-7H,1-3H3,(H2,12,13);6H,1-4H3;1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173187946?
CID 173187946 has a molecular weight of 474.37 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187946 is sourced from PubChem (CID 173187946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).