CID 173188281

C24H38Cl2HfNOSi — CID 173188281

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1C([NH-])=O.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C13H19NO.C9H13.C2H7Si.2ClH.Hf/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h5-9H,1-4H3,(H2,14,15);6H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyKKXVCTBHRRQIFX-UHFFFAOYSA-K
MW634.06 g/mol
LogP1.37
Rot. Bonds3

About CID 173188281

CID 173188281 (PubChem CID 173188281) has the molecular formula C24H38Cl2HfNOSi and a molecular weight of 634.06 g/mol.

Molecular Properties

Compound NameCID 173188281
PubChem CID173188281
Molecular FormulaC24H38Cl2HfNOSi
Molecular Weight634.06 g/mol
Exact Mass634.16
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1C([NH-])=O.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C13H19NO.C9H13.C2H7Si.2ClH.Hf/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h5-9H,1-4H3,(H2,14,15);6H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyKKXVCTBHRRQIFX-UHFFFAOYSA-K
XLogP1.37
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.06
LogP ≤ 51.37
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 173188281?
The IUPAC name of CID 173188281 (CID 173188281) is not available.
What is the SMILES notation for CID 173188281?
The canonical SMILES for CID 173188281 is CC(C)c1cccc(C(C)C)c1C([NH-])=O.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of CID 173188281?
The InChIKey is KKXVCTBHRRQIFX-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H19NO.C9H13.C2H7Si.2ClH.Hf/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h5-9H,1-4H3,(H2,14,15);6H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173188281?
CID 173188281 has a molecular weight of 634.06 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188281 is sourced from PubChem (CID 173188281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).