CID 173188279

C33H35Cl2HfNOSi — CID 173188279

IUPAC—
SMILESCCCCC(CC)C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C8H17NO.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;1-3-5-6-7(4-2)8(9)10;;;/h1-9H;1-10H;7H,3-6H2,1-2H3,(H2,9,10);2*1H;/q-1;;;;;+4/p-3
InChIKeyIHLYCNVVBUBKHA-UHFFFAOYSA-K
MW739.13 g/mol
LogP1.84
Rot. Bonds7

About CID 173188279

CID 173188279 (PubChem CID 173188279) has the molecular formula C33H35Cl2HfNOSi and a molecular weight of 739.13 g/mol.

Molecular Properties

Compound NameCID 173188279
PubChem CID173188279
Molecular FormulaC33H35Cl2HfNOSi
Molecular Weight739.13 g/mol
Exact Mass739.13
IUPAC Name—
SMILESCCCCC(CC)C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C8H17NO.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;1-3-5-6-7(4-2)8(9)10;;;/h1-9H;1-10H;7H,3-6H2,1-2H3,(H2,9,10);2*1H;/q-1;;;;;+4/p-3
InChIKeyIHLYCNVVBUBKHA-UHFFFAOYSA-K
XLogP1.84
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.13
LogP ≤ 51.84
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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Related Compounds

CID 173187674
CID 173187674
CID 173187797
CID 173187797
CID 173187803
CID 173187803
CID 173187975
CID 173187975
CID 173188248
CID 173188248
CID 173338119
CID 173338119
CID 173188454
CID 173188454
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phenyl 2-ethylhexanoate
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CID 158857215

Frequently Asked Questions

What is the IUPAC name of CID 173188279?
The IUPAC name of CID 173188279 (CID 173188279) is not available.
What is the SMILES notation for CID 173188279?
The canonical SMILES for CID 173188279 is CCCCC(CC)C([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173188279?
The InChIKey is IHLYCNVVBUBKHA-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H10Si.C8H17NO.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;1-3-5-6-7(4-2)8(9)10;;;/h1-9H;1-10H;7H,3-6H2,1-2H3,(H2,9,10);2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173188279?
CID 173188279 has a molecular weight of 739.13 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188279 is sourced from PubChem (CID 173188279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).