CID 173133885

C48H58Cl2SiZr — CID 173133885

IUPAC—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C23H25.C23H27.C2H6Si.2ClH.Zr/c1-2-17-15-21-9-6-10-22(23(21)16-17)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;1-3-2;;;/h6,9-16,18H,2-5,7-8H2,1H3;6,8-17H,5,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAJZNWIOUTBYXOD-UHFFFAOYSA-L
MW825.21 g/mol
LogP16.25
Rot. Bonds8

About CID 173133885

CID 173133885 (PubChem CID 173133885) has the molecular formula C48H58Cl2SiZr and a molecular weight of 825.21 g/mol.

Molecular Properties

Compound NameCID 173133885
PubChem CID173133885
Molecular FormulaC48H58Cl2SiZr
Molecular Weight825.21 g/mol
Exact Mass822.27
IUPAC Name—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C23H25.C23H27.C2H6Si.2ClH.Zr/c1-2-17-15-21-9-6-10-22(23(21)16-17)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;1-3-2;;;/h6,9-16,18H,2-5,7-8H2,1H3;6,8-17H,5,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAJZNWIOUTBYXOD-UHFFFAOYSA-L
XLogP16.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.21
LogP ≤ 516.25
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

CID 173134621
CID 173134621
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CID 173134157
CID 173134566
CID 173134566
CID 173072882
CID 173072882
dimethylsilylidenezirconium(2+);[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane;2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 161008419
CID 173133652
CID 173133652
CID 173133607
CID 173133607
CID 87674597
CID 87674597
CID 173134162
CID 173134162
2-cyclohexyl-4-(4-cyclohexylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-ethyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158567031
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;2-cyclohexyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158632331
CID 173133926
CID 173133926

Frequently Asked Questions

What is the IUPAC name of CID 173133885?
The IUPAC name of CID 173133885 (CID 173133885) is not available.
What is the SMILES notation for CID 173133885?
The canonical SMILES for CID 173133885 is CCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133885?
The InChIKey is AJZNWIOUTBYXOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H25.C23H27.C2H6Si.2ClH.Zr/c1-2-17-15-21-9-6-10-22(23(21)16-17)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;1-3-2;;;/h6,9-16,18H,2-5,7-8H2,1H3;6,8-17H,5,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133885?
CID 173133885 has a molecular weight of 825.21 g/mol, XLogP of 16.25, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133885 is sourced from PubChem (CID 173133885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).