CID 172682458

C41H45Cl2SiZr — CID 172682458

IUPAC—
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[H][Si]=C(c1ccc(C)cc1)c1ccc(C)cc1.[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C21H25.C15H15Si.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;3-10,16H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyPVZGPQRVAFXPEL-UHFFFAOYSA-L
MW728.03 g/mol
LogP3.84
Rot. Bonds2

About CID 172682458

CID 172682458 (PubChem CID 172682458) has the molecular formula C41H45Cl2SiZr and a molecular weight of 728.03 g/mol.

Molecular Properties

Compound NameCID 172682458
PubChem CID172682458
Molecular FormulaC41H45Cl2SiZr
Molecular Weight728.03 g/mol
Exact Mass725.17
IUPAC Name—
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[H][Si]=C(c1ccc(C)cc1)c1ccc(C)cc1.[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C21H25.C15H15Si.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;3-10,16H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyPVZGPQRVAFXPEL-UHFFFAOYSA-L
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.03
LogP ≤ 53.84
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

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cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
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bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 175806676
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cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
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cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propylsilylidenezirconium(2+);dichloride
CID 172789683
bis(2-methylpropyl)silylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161159260
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);2-methylcyclopenta-1,3-diene;dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 172682458?
The IUPAC name of CID 172682458 (CID 172682458) is not available.
What is the SMILES notation for CID 172682458?
The canonical SMILES for CID 172682458 is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[H][Si]=C(c1ccc(C)cc1)c1ccc(C)cc1.[Zr+4].c1cc[cH-]c1.
What is the InChIKey of CID 172682458?
The InChIKey is PVZGPQRVAFXPEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H15Si.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;3-10,16H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 172682458?
CID 172682458 has a molecular weight of 728.03 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172682458 is sourced from PubChem (CID 172682458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).