CID 173098437

C41H46Cl2SiZr — CID 173098437

IUPAC—
SMILESCCc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15-7-9-17(10-8-15)18-11-6-14(3)19-12-16(5-2)13-20(18)19;1-4-15-6-8-16(9-7-15)17-10-5-14(3)18-11-13(2)12-19(17)18;1-3-2;;;/h6-13H,4-5H2,1-3H3;5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNGPYIRUPQUNEEB-UHFFFAOYSA-L
MW729.04 g/mol
LogP13.23
Rot. Bonds5

About CID 173098437

CID 173098437 (PubChem CID 173098437) has the molecular formula C41H46Cl2SiZr and a molecular weight of 729.04 g/mol.

Molecular Properties

Compound NameCID 173098437
PubChem CID173098437
Molecular FormulaC41H46Cl2SiZr
Molecular Weight729.04 g/mol
Exact Mass726.18
IUPAC Name—
SMILESCCc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15-7-9-17(10-8-15)18-11-6-14(3)19-12-16(5-2)13-20(18)19;1-4-15-6-8-16(9-7-15)17-10-5-14(3)18-11-13(2)12-19(17)18;1-3-2;;;/h6-13H,4-5H2,1-3H3;5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNGPYIRUPQUNEEB-UHFFFAOYSA-L
XLogP13.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.04
LogP ≤ 513.23
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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Related Compounds

dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride
CID 160851990
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CID 173098447
CID 173088262
CID 173088262
CID 173098253
CID 173098253
CID 173299646
CID 173299646
CID 173098186
CID 173098186
CID 173027351
CID 173027351
CID 172801081
CID 172801081
CID 173098268
CID 173098268
CID 173098301
CID 173098301
dichlorozirconium;4-(4-ethylphenyl)-2-methyl-1H-inden-1-ide
CID 140997786
CID 173193882
CID 173193882

Frequently Asked Questions

What is the IUPAC name of CID 173098437?
The IUPAC name of CID 173098437 (CID 173098437) is not available.
What is the SMILES notation for CID 173098437?
The canonical SMILES for CID 173098437 is CCc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC)cc23)cc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173098437?
The InChIKey is NGPYIRUPQUNEEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15-7-9-17(10-8-15)18-11-6-14(3)19-12-16(5-2)13-20(18)19;1-4-15-6-8-16(9-7-15)17-10-5-14(3)18-11-13(2)12-19(17)18;1-3-2;;;/h6-13H,4-5H2,1-3H3;5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173098437?
CID 173098437 has a molecular weight of 729.04 g/mol, XLogP of 13.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173098437 is sourced from PubChem (CID 173098437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).