CID 173187790

C29H25Cl2HfNOSi — CID 173187790

IUPAC—
SMILESCc1cccc(C([NH-])=O)c1.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C9H7.C8H9NO.2ClH.Hf/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;1-6-3-2-4-7(5-6)8(9)10;;;/h1-10H;1-7H;2-5H,1H3,(H2,9,10);2*1H;/q;-1;;;;+4/p-3
InChIKeyKOEUFJJFDHGWFP-UHFFFAOYSA-K
MW681.01 g/mol
LogP0.09
Rot. Bonds3

About CID 173187790

CID 173187790 (PubChem CID 173187790) has the molecular formula C29H25Cl2HfNOSi and a molecular weight of 681.01 g/mol.

Molecular Properties

Compound NameCID 173187790
PubChem CID173187790
Molecular FormulaC29H25Cl2HfNOSi
Molecular Weight681.01 g/mol
Exact Mass681.05
IUPAC Name—
SMILESCc1cccc(C([NH-])=O)c1.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C9H7.C8H9NO.2ClH.Hf/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;1-6-3-2-4-7(5-6)8(9)10;;;/h1-10H;1-7H;2-5H,1H3,(H2,9,10);2*1H;/q;-1;;;;+4/p-3
InChIKeyKOEUFJJFDHGWFP-UHFFFAOYSA-K
XLogP0.09
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.01
LogP ≤ 50.09
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 173187790?
The IUPAC name of CID 173187790 (CID 173187790) is not available.
What is the SMILES notation for CID 173187790?
The canonical SMILES for CID 173187790 is Cc1cccc(C([NH-])=O)c1.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173187790?
The InChIKey is KOEUFJJFDHGWFP-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H10Si.C9H7.C8H9NO.2ClH.Hf/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;1-6-3-2-4-7(5-6)8(9)10;;;/h1-10H;1-7H;2-5H,1H3,(H2,9,10);2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173187790?
CID 173187790 has a molecular weight of 681.01 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187790 is sourced from PubChem (CID 173187790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).