CID 173241895

C40H46Cl4O2S2SiZr — CID 173241895

IUPAC—
SMILESCOC[S+](C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.COC[S+](C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr](Cl)(Cl)Cl
InChIInChI=1S/2C19H20OS.C2H6Si.4ClH.Zr/c2*1-14-11-16-5-4-6-18(19(16)12-14)15-7-9-17(10-8-15)21(3)13-20-2;1-3-2;;;;;/h2*4-12H,13H2,1-3H3;1-2H3;4*1H;/q;;;;;;;+4/p-4
InChIKeyJWKINVQYAOVTSS-UHFFFAOYSA-J
MW884.06 g/mol
LogP13.03
Rot. Bonds8

About CID 173241895

CID 173241895 (PubChem CID 173241895) has the molecular formula C40H46Cl4O2S2SiZr and a molecular weight of 884.06 g/mol.

Molecular Properties

Compound NameCID 173241895
PubChem CID173241895
Molecular FormulaC40H46Cl4O2S2SiZr
Molecular Weight884.06 g/mol
Exact Mass880.05
IUPAC Name—
SMILESCOC[S+](C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.COC[S+](C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr](Cl)(Cl)Cl
InChIInChI=1S/2C19H20OS.C2H6Si.4ClH.Zr/c2*1-14-11-16-5-4-6-18(19(16)12-14)15-7-9-17(10-8-15)21(3)13-20-2;1-3-2;;;;;/h2*4-12H,13H2,1-3H3;1-2H3;4*1H;/q;;;;;;;+4/p-4
InChIKeyJWKINVQYAOVTSS-UHFFFAOYSA-J
XLogP13.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.06
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173241804
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
CID 173242066
CID 173242066
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
dichlorozirconium;4-(4-ethylphenyl)-2-methyl-1H-inden-1-ide
CID 140997786
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173098253
CID 173098253
CID 173003570
CID 173003570
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
CID 173242985
CID 173242985
4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 142736081

Frequently Asked Questions

What is the IUPAC name of CID 173241895?
The IUPAC name of CID 173241895 (CID 173241895) is not available.
What is the SMILES notation for CID 173241895?
The canonical SMILES for CID 173241895 is COC[S+](C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.COC[S+](C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr](Cl)(Cl)Cl.
What is the InChIKey of CID 173241895?
The InChIKey is JWKINVQYAOVTSS-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H20OS.C2H6Si.4ClH.Zr/c2*1-14-11-16-5-4-6-18(19(16)12-14)15-7-9-17(10-8-15)21(3)13-20-2;1-3-2;;;;;/h2*4-12H,13H2,1-3H3;1-2H3;4*1H;/q;;;;;;;+4/p-4.
What are the key properties of CID 173241895?
CID 173241895 has a molecular weight of 884.06 g/mol, XLogP of 13.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173241895 is sourced from PubChem (CID 173241895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).