CID 173192692

C44H48Cl2SiZr — CID 173192692

IUPAC—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc(-c2cc3c(C4CCCCC4)cccc3[cH-]2)cc1.c1ccc(-c2cc3c(C4CCCCC4)cccc3[cH-]2)cc1
InChIInChI=1S/2C21H21.C2H6Si.2ClH.Zr/c2*1-3-8-16(9-4-1)19-14-18-12-7-13-20(21(18)15-19)17-10-5-2-6-11-17;1-3-2;;;/h2*1,3-4,7-9,12-15,17H,2,5-6,10-11H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHFJYKCQGDKAYLY-UHFFFAOYSA-L
MW767.08 g/mol
LogP14.71
Rot. Bonds4

About CID 173192692

CID 173192692 (PubChem CID 173192692) has the molecular formula C44H48Cl2SiZr and a molecular weight of 767.08 g/mol.

Molecular Properties

Compound NameCID 173192692
PubChem CID173192692
Molecular FormulaC44H48Cl2SiZr
Molecular Weight767.08 g/mol
Exact Mass764.19
IUPAC Name—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc(-c2cc3c(C4CCCCC4)cccc3[cH-]2)cc1.c1ccc(-c2cc3c(C4CCCCC4)cccc3[cH-]2)cc1
InChIInChI=1S/2C21H21.C2H6Si.2ClH.Zr/c2*1-3-8-16(9-4-1)19-14-18-12-7-13-20(21(18)15-19)17-10-5-2-6-11-17;1-3-2;;;/h2*1,3-4,7-9,12-15,17H,2,5-6,10-11H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHFJYKCQGDKAYLY-UHFFFAOYSA-L
XLogP14.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.08
LogP ≤ 514.71
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 173175646
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CID 173178428
CID 173178428
CID 173016312
CID 173016312
bis(2-cyclohexyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+)
CID 150708646
CID 173087882
CID 173087882
CID 173178161
CID 173178161
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CID 22602504
CID 173072882
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CID 173104995
CID 173104995

Frequently Asked Questions

What is the IUPAC name of CID 173192692?
The IUPAC name of CID 173192692 (CID 173192692) is not available.
What is the SMILES notation for CID 173192692?
The canonical SMILES for CID 173192692 is C[Si]C.Cl[Zr+2]Cl.c1ccc(-c2cc3c(C4CCCCC4)cccc3[cH-]2)cc1.c1ccc(-c2cc3c(C4CCCCC4)cccc3[cH-]2)cc1.
What is the InChIKey of CID 173192692?
The InChIKey is HFJYKCQGDKAYLY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H21.C2H6Si.2ClH.Zr/c2*1-3-8-16(9-4-1)19-14-18-12-7-13-20(21(18)15-19)17-10-5-2-6-11-17;1-3-2;;;/h2*1,3-4,7-9,12-15,17H,2,5-6,10-11H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192692?
CID 173192692 has a molecular weight of 767.08 g/mol, XLogP of 14.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192692 is sourced from PubChem (CID 173192692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).