CID 173227870

C28H27Cl2HfNSi — CID 173227870

IUPAC—
SMILESCCC[NH-].[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C3H8N.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;;;/h1-9H;1-10H;4H,2-3H2,1H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyPFUKVFNNENWZDB-UHFFFAOYSA-L
MW655.01 g/mol
LogP0.51
Rot. Bonds3

About CID 173227870

CID 173227870 (PubChem CID 173227870) has the molecular formula C28H27Cl2HfNSi and a molecular weight of 655.01 g/mol.

Molecular Properties

Compound NameCID 173227870
PubChem CID173227870
Molecular FormulaC28H27Cl2HfNSi
Molecular Weight655.01 g/mol
Exact Mass655.08
IUPAC Name—
SMILESCCC[NH-].[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C3H8N.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;;;/h1-9H;1-10H;4H,2-3H2,1H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyPFUKVFNNENWZDB-UHFFFAOYSA-L
XLogP0.51
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.01
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 173227870?
The IUPAC name of CID 173227870 (CID 173227870) is not available.
What is the SMILES notation for CID 173227870?
The canonical SMILES for CID 173227870 is CCC[NH-].[Cl-].[Cl-].[Hf+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173227870?
The InChIKey is PFUKVFNNENWZDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H10Si.C3H8N.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;;;/h1-9H;1-10H;4H,2-3H2,1H3;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 173227870?
CID 173227870 has a molecular weight of 655.01 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173227870 is sourced from PubChem (CID 173227870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).