CID 173188248

C34H29Cl2NOSiZr — CID 173188248

IUPAC—
SMILESCc1cc(C)cc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C9H11NO.2ClH.Zr/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;1-6-3-7(2)5-8(4-6)9(10)11;;;/h1-9H;1-10H;3-5H,1-2H3,(H2,10,11);2*1H;/q-1;;;;;+4/p-3
InChIKeyUTOUODCDZXMWSU-UHFFFAOYSA-K
MW657.83 g/mol
LogP1.55
Rot. Bonds3

About CID 173188248

CID 173188248 (PubChem CID 173188248) has the molecular formula C34H29Cl2NOSiZr and a molecular weight of 657.83 g/mol.

Molecular Properties

Compound NameCID 173188248
PubChem CID173188248
Molecular FormulaC34H29Cl2NOSiZr
Molecular Weight657.83 g/mol
Exact Mass655.04
IUPAC Name—
SMILESCc1cc(C)cc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C9H11NO.2ClH.Zr/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;1-6-3-7(2)5-8(4-6)9(10)11;;;/h1-9H;1-10H;3-5H,1-2H3,(H2,10,11);2*1H;/q-1;;;;;+4/p-3
InChIKeyUTOUODCDZXMWSU-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 ≤ 500657.83
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 173188248?
The IUPAC name of CID 173188248 (CID 173188248) is not available.
What is the SMILES notation for CID 173188248?
The canonical SMILES for CID 173188248 is Cc1cc(C)cc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173188248?
The InChIKey is UTOUODCDZXMWSU-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H10Si.C9H11NO.2ClH.Zr/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;1-6-3-7(2)5-8(4-6)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 173188248?
CID 173188248 has a molecular weight of 657.83 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 173188248 is sourced from PubChem (CID 173188248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).