CID 173187674

C31H31Cl2HfNOSi — CID 173187674

IUPAC—
SMILESCCCCCC([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C6H13NO.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;1-2-3-4-5-6(7)8;;;/h1-9H;1-10H;2-5H2,1H3,(H2,7,8);2*1H;/q-1;;;;;+4/p-3
InChIKeyQURZVRSIZMCMFV-UHFFFAOYSA-K
MW711.08 g/mol
LogP1.20
Rot. Bonds6

About CID 173187674

CID 173187674 (PubChem CID 173187674) has the molecular formula C31H31Cl2HfNOSi and a molecular weight of 711.08 g/mol.

Molecular Properties

Compound NameCID 173187674
PubChem CID173187674
Molecular FormulaC31H31Cl2HfNOSi
Molecular Weight711.08 g/mol
Exact Mass711.10
IUPAC Name—
SMILESCCCCCC([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C6H13NO.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;1-2-3-4-5-6(7)8;;;/h1-9H;1-10H;2-5H2,1H3,(H2,7,8);2*1H;/q-1;;;;;+4/p-3
InChIKeyQURZVRSIZMCMFV-UHFFFAOYSA-K
XLogP1.20
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.08
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173187674?
The IUPAC name of CID 173187674 (CID 173187674) is not available.
What is the SMILES notation for CID 173187674?
The canonical SMILES for CID 173187674 is CCCCCC([NH-])=O.[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173187674?
The InChIKey is QURZVRSIZMCMFV-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H10Si.C6H13NO.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;1-2-3-4-5-6(7)8;;;/h1-9H;1-10H;2-5H2,1H3,(H2,7,8);2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173187674?
CID 173187674 has a molecular weight of 711.08 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187674 is sourced from PubChem (CID 173187674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).