CID 173027351

C42H40Cl2SiZr — CID 173027351

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cc1cccc(C)c1-c1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H19.C17H15.C2H6Si.2ClH.Zr/c1-16-8-6-9-17(2)23(16)20-14-19-12-7-13-21(22(19)15-20)18-10-4-3-5-11-18;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-3-2;;;/h3-15H,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQNRSDTPINMGSBP-UHFFFAOYSA-L
MW735.00 g/mol
LogP13.52
Rot. Bonds3

About CID 173027351

CID 173027351 (PubChem CID 173027351) has the molecular formula C42H40Cl2SiZr and a molecular weight of 735.00 g/mol.

Molecular Properties

Compound NameCID 173027351
PubChem CID173027351
Molecular FormulaC42H40Cl2SiZr
Molecular Weight735.00 g/mol
Exact Mass732.13
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cc1cccc(C)c1-c1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H19.C17H15.C2H6Si.2ClH.Zr/c1-16-8-6-9-17(2)23(16)20-14-19-12-7-13-21(22(19)15-20)18-10-4-3-5-11-18;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-3-2;;;/h3-15H,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQNRSDTPINMGSBP-UHFFFAOYSA-L
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.00
LogP ≤ 513.52
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

2,7-dimethyl-4-phenyl-1H-inden-1-ide;2-(2,6-dimethylphenyl)-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161275670
CID 173027319
CID 173027319
CID 173027504
CID 173027504
CID 173198730
CID 173198730
CID 173027702
CID 173027702
CID 173057300
CID 173057300
CID 173027515
CID 173027515
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
CID 173281930
CID 173281930
2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 159487976
CID 173027346
CID 173027346
dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan
CID 175193982

Frequently Asked Questions

What is the IUPAC name of CID 173027351?
The IUPAC name of CID 173027351 (CID 173027351) is not available.
What is the SMILES notation for CID 173027351?
The canonical SMILES for CID 173027351 is C[Si]C.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cc1cccc(C)c1-c1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027351?
The InChIKey is QNRSDTPINMGSBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H19.C17H15.C2H6Si.2ClH.Zr/c1-16-8-6-9-17(2)23(16)20-14-19-12-7-13-21(22(19)15-20)18-10-4-3-5-11-18;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-3-2;;;/h3-15H,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027351?
CID 173027351 has a molecular weight of 735.00 g/mol, XLogP of 13.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027351 is sourced from PubChem (CID 173027351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).