CID 173192417

C48H44Cl2SiZr — CID 173192417

IUPAC—
SMILESCCc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.CCc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H19.C2H6Si.2ClH.Zr/c2*1-2-17-13-21-15-20(18-9-5-3-6-10-18)16-23(22(21)14-17)19-11-7-4-8-12-19;1-3-2;;;/h2*3-16H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFCGWLGVMCIQLKY-UHFFFAOYSA-L
MW811.10 g/mol
LogP15.07
Rot. Bonds6

About CID 173192417

CID 173192417 (PubChem CID 173192417) has the molecular formula C48H44Cl2SiZr and a molecular weight of 811.10 g/mol.

Molecular Properties

Compound NameCID 173192417
PubChem CID173192417
Molecular FormulaC48H44Cl2SiZr
Molecular Weight811.10 g/mol
Exact Mass808.16
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.CCc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H19.C2H6Si.2ClH.Zr/c2*1-2-17-13-21-15-20(18-9-5-3-6-10-18)16-23(22(21)14-17)19-11-7-4-8-12-19;1-3-2;;;/h2*3-16H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFCGWLGVMCIQLKY-UHFFFAOYSA-L
XLogP15.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.10
LogP ≤ 515.07
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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CID 172998737
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
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CID 173192432
CID 173192432
CID 172998756
CID 172998756
CID 173098551
CID 173098551
CID 173192863
CID 173192863
CID 173246133
CID 173246133
CID 173098253
CID 173098253
CID 173242985
CID 173242985
CID 172999115
CID 172999115
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661

Frequently Asked Questions

What is the IUPAC name of CID 173192417?
The IUPAC name of CID 173192417 (CID 173192417) is not available.
What is the SMILES notation for CID 173192417?
The canonical SMILES for CID 173192417 is CCc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.CCc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192417?
The InChIKey is FCGWLGVMCIQLKY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H19.C2H6Si.2ClH.Zr/c2*1-2-17-13-21-15-20(18-9-5-3-6-10-18)16-23(22(21)14-17)19-11-7-4-8-12-19;1-3-2;;;/h2*3-16H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192417?
CID 173192417 has a molecular weight of 811.10 g/mol, XLogP of 15.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192417 is sourced from PubChem (CID 173192417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).