CID 173109182

C46H56Cl2O2SiZr — CID 173109182

IUPAC—
SMILESCOc1c(C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.COc1c(C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25O.C2H6Si.2ClH.Zr/c2*1-14-11-17-13-15(2)21(23-6)20(19(17)12-14)16-7-9-18(10-8-16)22(3,4)5;1-3-2;;;/h2*7-13H,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJGODNUSCVUZURP-UHFFFAOYSA-L
MW831.17 g/mol
LogP14.46
Rot. Bonds4

About CID 173109182

CID 173109182 (PubChem CID 173109182) has the molecular formula C46H56Cl2O2SiZr and a molecular weight of 831.17 g/mol.

Molecular Properties

Compound NameCID 173109182
PubChem CID173109182
Molecular FormulaC46H56Cl2O2SiZr
Molecular Weight831.17 g/mol
Exact Mass828.25
IUPAC Name—
SMILESCOc1c(C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.COc1c(C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25O.C2H6Si.2ClH.Zr/c2*1-14-11-17-13-15(2)21(23-6)20(19(17)12-14)16-7-9-18(10-8-16)22(3,4)5;1-3-2;;;/h2*7-13H,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJGODNUSCVUZURP-UHFFFAOYSA-L
XLogP14.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.17
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 173109182 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride
CID 158126341
CID 173177886
CID 173177886
CID 153406048
CID 153406048
CID 151455776
CID 151455776
6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium
CID 154443502
CID 173177814
CID 173177814
CID 173098186
CID 173098186
CID 173124123
CID 173124123
CID 173098301
CID 173098301
CID 173103967
CID 173103967
CID 173027515
CID 173027515
CID 173124274
CID 173124274

Frequently Asked Questions

What is the IUPAC name of CID 173109182?
The IUPAC name of CID 173109182 (CID 173109182) is not available.
What is the SMILES notation for CID 173109182?
The canonical SMILES for CID 173109182 is COc1c(C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.COc1c(C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173109182?
The InChIKey is JGODNUSCVUZURP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25O.C2H6Si.2ClH.Zr/c2*1-14-11-17-13-15(2)21(23-6)20(19(17)12-14)16-7-9-18(10-8-16)22(3,4)5;1-3-2;;;/h2*7-13H,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173109182?
CID 173109182 has a molecular weight of 831.17 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173109182 is sourced from PubChem (CID 173109182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).