CID 173060796

C24H27Cl2SiZr — CID 173060796

IUPAC—
SMILESCC(C)(C)C1=CCC(c2cccc3c2[cH-]c2ccccc23)=C1.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C22H21.C2H6Si.2ClH.Zr/c1-22(2,3)17-12-11-16(13-17)19-9-6-10-20-18-8-5-4-7-15(18)14-21(19)20;1-3-2;;;/h4-10,12-14H,11H2,1-3H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyQLOACCUQHJDDRH-UHFFFAOYSA-L
MW505.70 g/mol
LogP1.26
Rot. Bonds1

About CID 173060796

CID 173060796 (PubChem CID 173060796) has the molecular formula C24H27Cl2SiZr and a molecular weight of 505.70 g/mol.

Molecular Properties

Compound NameCID 173060796
PubChem CID173060796
Molecular FormulaC24H27Cl2SiZr
Molecular Weight505.70 g/mol
Exact Mass503.03
IUPAC Name—
SMILESCC(C)(C)C1=CCC(c2cccc3c2[cH-]c2ccccc23)=C1.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C22H21.C2H6Si.2ClH.Zr/c1-22(2,3)17-12-11-16(13-17)19-9-6-10-20-18-8-5-4-7-15(18)14-21(19)20;1-3-2;;;/h4-10,12-14H,11H2,1-3H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyQLOACCUQHJDDRH-UHFFFAOYSA-L
XLogP1.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 51.26
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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benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride
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CID 173294042
CID 173294525
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CID 173225769
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CID 172998775
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Frequently Asked Questions

What is the IUPAC name of CID 173060796?
The IUPAC name of CID 173060796 (CID 173060796) is not available.
What is the SMILES notation for CID 173060796?
The canonical SMILES for CID 173060796 is CC(C)(C)C1=CCC(c2cccc3c2[cH-]c2ccccc23)=C1.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 173060796?
The InChIKey is QLOACCUQHJDDRH-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H21.C2H6Si.2ClH.Zr/c1-22(2,3)17-12-11-16(13-17)19-9-6-10-20-18-8-5-4-7-15(18)14-21(19)20;1-3-2;;;/h4-10,12-14H,11H2,1-3H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 173060796?
CID 173060796 has a molecular weight of 505.70 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173060796 is sourced from PubChem (CID 173060796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).