CID 173187797

C30H29Cl2HfNOSi — CID 173187797

IUPAC—
SMILESCC(C)(C)C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C5H11NO.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4(6)7;;;/h1-9H;1-10H;1-3H3,(H2,6,7);2*1H;/q-1;;;;;+4/p-3
InChIKeyVQDULHSVEOBCKS-UHFFFAOYSA-K
MW697.05 g/mol
LogP0.67
Rot. Bonds2

About CID 173187797

CID 173187797 (PubChem CID 173187797) has the molecular formula C30H29Cl2HfNOSi and a molecular weight of 697.05 g/mol.

Molecular Properties

Compound NameCID 173187797
PubChem CID173187797
Molecular FormulaC30H29Cl2HfNOSi
Molecular Weight697.05 g/mol
Exact Mass697.09
IUPAC Name—
SMILESCC(C)(C)C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C5H11NO.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4(6)7;;;/h1-9H;1-10H;1-3H3,(H2,6,7);2*1H;/q-1;;;;;+4/p-3
InChIKeyVQDULHSVEOBCKS-UHFFFAOYSA-K
XLogP0.67
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.05
LogP ≤ 50.67
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 173187797?
The IUPAC name of CID 173187797 (CID 173187797) is not available.
What is the SMILES notation for CID 173187797?
The canonical SMILES for CID 173187797 is CC(C)(C)C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173187797?
The InChIKey is VQDULHSVEOBCKS-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H10Si.C5H11NO.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4(6)7;;;/h1-9H;1-10H;1-3H3,(H2,6,7);2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173187797?
CID 173187797 has a molecular weight of 697.05 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187797 is sourced from PubChem (CID 173187797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).