CID 173124123

C43H50Cl2SiZr — CID 173124123

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(C)c(-c2cc(C)cc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-5-6-15(4)17(9-12)19-11-14(3)8-16-7-13(2)10-18(16)19;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFMTOKVLVJSOMFS-UHFFFAOYSA-L
MW757.09 g/mol
LogP14.27
Rot. Bonds3

About CID 173124123

CID 173124123 (PubChem CID 173124123) has the molecular formula C43H50Cl2SiZr and a molecular weight of 757.09 g/mol.

Molecular Properties

Compound NameCID 173124123
PubChem CID173124123
Molecular FormulaC43H50Cl2SiZr
Molecular Weight757.09 g/mol
Exact Mass754.21
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(C)c(-c2cc(C)cc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-5-6-15(4)17(9-12)19-11-14(3)8-16-7-13(2)10-18(16)19;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFMTOKVLVJSOMFS-UHFFFAOYSA-L
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.09
LogP ≤ 514.27
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

4-(4-tert-butylphenyl)-2,6-dimethyl-1H-inden-1-ide;4-(2,5-dimethylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158140272
CID 173027253
CID 173027253
CID 173103967
CID 173103967
CID 173124274
CID 173124274
CID 173124092
CID 173124092
CID 173198730
CID 173198730
CID 173027702
CID 173027702
CID 173098186
CID 173098186
CID 173187176
CID 173187176
CID 173027504
CID 173027504
CID 173098301
CID 173098301
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187

Frequently Asked Questions

What is the IUPAC name of CID 173124123?
The IUPAC name of CID 173124123 (CID 173124123) is not available.
What is the SMILES notation for CID 173124123?
The canonical SMILES for CID 173124123 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(C)c(-c2cc(C)cc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173124123?
The InChIKey is FMTOKVLVJSOMFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-5-6-15(4)17(9-12)19-11-14(3)8-16-7-13(2)10-18(16)19;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173124123?
CID 173124123 has a molecular weight of 757.09 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173124123 is sourced from PubChem (CID 173124123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).