CID 173133926

C39H48Cl2SiZr — CID 173133926

IUPAC—
SMILESCCC(C)c1cccc2[cH-]c(C3CCCC3)cc12.C[Si]C.Cc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H23.C2H6Si.2ClH.Zr/c1-13(2)15-7-9-16(10-8-15)18-6-4-5-17-11-14(3)12-19(17)18;1-3-13(2)17-10-6-9-15-11-16(12-18(15)17)14-7-4-5-8-14;1-3-2;;;/h4-13H,1-3H3;6,9-14H,3-5,7-8H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJSMYAAYOWKILEY-UHFFFAOYSA-L
MW707.03 g/mol
LogP13.55
Rot. Bonds5

About CID 173133926

CID 173133926 (PubChem CID 173133926) has the molecular formula C39H48Cl2SiZr and a molecular weight of 707.03 g/mol.

Molecular Properties

Compound NameCID 173133926
PubChem CID173133926
Molecular FormulaC39H48Cl2SiZr
Molecular Weight707.03 g/mol
Exact Mass704.19
IUPAC Name—
SMILESCCC(C)c1cccc2[cH-]c(C3CCCC3)cc12.C[Si]C.Cc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H23.C2H6Si.2ClH.Zr/c1-13(2)15-7-9-16(10-8-15)18-6-4-5-17-11-14(3)12-19(17)18;1-3-13(2)17-10-6-9-15-11-16(12-18(15)17)14-7-4-5-8-14;1-3-2;;;/h4-13H,1-3H3;6,9-14H,3-5,7-8H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJSMYAAYOWKILEY-UHFFFAOYSA-L
XLogP13.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.03
LogP ≤ 513.55
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 173133772
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CID 173027346
CID 173134162
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CID 173133885

Frequently Asked Questions

What is the IUPAC name of CID 173133926?
The IUPAC name of CID 173133926 (CID 173133926) is not available.
What is the SMILES notation for CID 173133926?
The canonical SMILES for CID 173133926 is CCC(C)c1cccc2[cH-]c(C3CCCC3)cc12.C[Si]C.Cc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133926?
The InChIKey is JSMYAAYOWKILEY-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C18H23.C2H6Si.2ClH.Zr/c1-13(2)15-7-9-16(10-8-15)18-6-4-5-17-11-14(3)12-19(17)18;1-3-13(2)17-10-6-9-15-11-16(12-18(15)17)14-7-4-5-8-14;1-3-2;;;/h4-13H,1-3H3;6,9-14H,3-5,7-8H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133926?
CID 173133926 has a molecular weight of 707.03 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133926 is sourced from PubChem (CID 173133926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).