CID 173088370

C48H64Cl2Si3Zr — CID 173088370

IUPAC—
SMILESCC(C)(C)Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.CC(C)(C)Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H29Si.C2H6Si.2ClH.Zr/c2*1-23(2,3)16-17-14-19-8-7-9-21(22(19)15-17)18-10-12-20(13-11-18)24(4,5)6;1-3-2;;;/h2*7-15H,16H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyITWXHWZREZFBOC-UHFFFAOYSA-L
MW887.43 g/mol
LogP14.88
Rot. Bonds6

About CID 173088370

CID 173088370 (PubChem CID 173088370) has the molecular formula C48H64Cl2Si3Zr and a molecular weight of 887.43 g/mol.

Molecular Properties

Compound NameCID 173088370
PubChem CID173088370
Molecular FormulaC48H64Cl2Si3Zr
Molecular Weight887.43 g/mol
Exact Mass884.27
IUPAC Name—
SMILESCC(C)(C)Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.CC(C)(C)Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H29Si.C2H6Si.2ClH.Zr/c2*1-23(2,3)16-17-14-19-8-7-9-21(22(19)15-17)18-10-12-20(13-11-18)24(4,5)6;1-3-2;;;/h2*7-15H,16H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyITWXHWZREZFBOC-UHFFFAOYSA-L
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.43
LogP ≤ 514.88
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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Frequently Asked Questions

What is the IUPAC name of CID 173088370?
The IUPAC name of CID 173088370 (CID 173088370) is not available.
What is the SMILES notation for CID 173088370?
The canonical SMILES for CID 173088370 is CC(C)(C)Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.CC(C)(C)Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173088370?
The InChIKey is ITWXHWZREZFBOC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H29Si.C2H6Si.2ClH.Zr/c2*1-23(2,3)16-17-14-19-8-7-9-21(22(19)15-17)18-10-12-20(13-11-18)24(4,5)6;1-3-2;;;/h2*7-15H,16H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088370?
CID 173088370 has a molecular weight of 887.43 g/mol, XLogP of 14.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088370 is sourced from PubChem (CID 173088370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).