CID 173246039

C41H46Cl2SiZr — CID 173246039

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCC(C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15(3)16-8-10-17(11-9-16)19-7-5-6-18-12-14(2)13-20(18)19;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-3-2;;;/h5-13,15H,4H2,1-3H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyATWKLGMUKJOBIJ-UHFFFAOYSA-L
MW729.03 g/mol
LogP13.73
Rot. Bonds4

About CID 173246039

CID 173246039 (PubChem CID 173246039) has the molecular formula C41H46Cl2SiZr and a molecular weight of 729.03 g/mol.

Molecular Properties

Compound NameCID 173246039
PubChem CID173246039
Molecular FormulaC41H46Cl2SiZr
Molecular Weight729.03 g/mol
Exact Mass726.18
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCC(C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15(3)16-8-10-17(11-9-16)19-7-5-6-18-12-14(2)13-20(18)19;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-3-2;;;/h5-13,15H,4H2,1-3H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyATWKLGMUKJOBIJ-UHFFFAOYSA-L
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.03
LogP ≤ 513.73
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 173246039?
The IUPAC name of CID 173246039 (CID 173246039) is not available.
What is the SMILES notation for CID 173246039?
The canonical SMILES for CID 173246039 is CC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCC(C)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173246039?
The InChIKey is ATWKLGMUKJOBIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15(3)16-8-10-17(11-9-16)19-7-5-6-18-12-14(2)13-20(18)19;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-3-2;;;/h5-13,15H,4H2,1-3H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173246039?
CID 173246039 has a molecular weight of 729.03 g/mol, XLogP of 13.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246039 is sourced from PubChem (CID 173246039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).