CID 173188060

C28H33Cl2NOSiTi — CID 173188060

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1C([NH-])=O.C[Si]C.[Cl-].[Cl-].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H19NO.C13H9.C2H6Si.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h5-9H,1-4H3,(H2,14,15);1-9H;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyPWPJKXYPHYVGID-UHFFFAOYSA-K
MW546.44 g/mol
LogP2.63
Rot. Bonds3

About CID 173188060

CID 173188060 (PubChem CID 173188060) has the molecular formula C28H33Cl2NOSiTi and a molecular weight of 546.44 g/mol.

Molecular Properties

Compound NameCID 173188060
PubChem CID173188060
Molecular FormulaC28H33Cl2NOSiTi
Molecular Weight546.44 g/mol
Exact Mass545.12
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1C([NH-])=O.C[Si]C.[Cl-].[Cl-].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H19NO.C13H9.C2H6Si.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h5-9H,1-4H3,(H2,14,15);1-9H;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyPWPJKXYPHYVGID-UHFFFAOYSA-K
XLogP2.63
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 173188060?
The IUPAC name of CID 173188060 (CID 173188060) is not available.
What is the SMILES notation for CID 173188060?
The canonical SMILES for CID 173188060 is CC(C)c1cccc(C(C)C)c1C([NH-])=O.C[Si]C.[Cl-].[Cl-].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173188060?
The InChIKey is PWPJKXYPHYVGID-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H19NO.C13H9.C2H6Si.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h5-9H,1-4H3,(H2,14,15);1-9H;1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173188060?
CID 173188060 has a molecular weight of 546.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188060 is sourced from PubChem (CID 173188060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).