CID 173187975

C34H29Cl2HfNOSi — CID 173187975

IUPAC—
SMILESCc1cccc(C)c1C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C9H11NO.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;1-6-4-3-5-7(2)8(6)9(10)11;;;/h1-9H;1-10H;3-5H,1-2H3,(H2,10,11);2*1H;/q-1;;;;;+4/p-3
InChIKeyWKNBXSZBQWLESF-UHFFFAOYSA-K
MW745.09 g/mol
LogP1.55
Rot. Bonds3

About CID 173187975

CID 173187975 (PubChem CID 173187975) has the molecular formula C34H29Cl2HfNOSi and a molecular weight of 745.09 g/mol.

Molecular Properties

Compound NameCID 173187975
PubChem CID173187975
Molecular FormulaC34H29Cl2HfNOSi
Molecular Weight745.09 g/mol
Exact Mass745.09
IUPAC Name—
SMILESCc1cccc(C)c1C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C9H11NO.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;1-6-4-3-5-7(2)8(6)9(10)11;;;/h1-9H;1-10H;3-5H,1-2H3,(H2,10,11);2*1H;/q-1;;;;;+4/p-3
InChIKeyWKNBXSZBQWLESF-UHFFFAOYSA-K
XLogP1.55
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.09
LogP ≤ 51.55
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 173187975?
The IUPAC name of CID 173187975 (CID 173187975) is not available.
What is the SMILES notation for CID 173187975?
The canonical SMILES for CID 173187975 is Cc1cccc(C)c1C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173187975?
The InChIKey is WKNBXSZBQWLESF-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H10Si.C9H11NO.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;1-6-4-3-5-7(2)8(6)9(10)11;;;/h1-9H;1-10H;3-5H,1-2H3,(H2,10,11);2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173187975?
CID 173187975 has a molecular weight of 745.09 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187975 is sourced from PubChem (CID 173187975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).