CID 173237214

C43H33Cl2SiZr-3 — CID 173237214

IUPAC—
SMILESCl[Zr]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.2C9H7.2ClH.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;2*1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H;1-10H;2*1-7H;2*1H;/q-1;;2*-1;;;+2/p-2
InChIKeyTWLSUIQZPSODEH-UHFFFAOYSA-L
MW739.95 g/mol
LogP11.55
Rot. Bonds2

About CID 173237214

CID 173237214 (PubChem CID 173237214) has the molecular formula C43H33Cl2SiZr-3 and a molecular weight of 739.95 g/mol.

Molecular Properties

Compound NameCID 173237214
PubChem CID173237214
Molecular FormulaC43H33Cl2SiZr-3
Molecular Weight739.95 g/mol
Exact Mass737.08
IUPAC Name—
SMILESCl[Zr]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.2C9H7.2ClH.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;2*1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H;1-10H;2*1-7H;2*1H;/q-1;;2*-1;;;+2/p-2
InChIKeyTWLSUIQZPSODEH-UHFFFAOYSA-L
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.95
LogP ≤ 511.55
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 173237214?
The IUPAC name of CID 173237214 (CID 173237214) is not available.
What is the SMILES notation for CID 173237214?
The canonical SMILES for CID 173237214 is Cl[Zr]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173237214?
The InChIKey is TWLSUIQZPSODEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H10Si.2C9H7.2ClH.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;2*1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H;1-10H;2*1-7H;2*1H;/q-1;;2*-1;;;+2/p-2.
What are the key properties of CID 173237214?
CID 173237214 has a molecular weight of 739.95 g/mol, XLogP of 11.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173237214 is sourced from PubChem (CID 173237214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).