CID 173027319

C39H42Cl2SiZr — CID 173027319

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;1-3-2;;;/h5-11H,1-4H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGMLWSLJBUDCZAC-UHFFFAOYSA-L
MW700.98 g/mol
LogP12.97
Rot. Bonds3

About CID 173027319

CID 173027319 (PubChem CID 173027319) has the molecular formula C39H42Cl2SiZr and a molecular weight of 700.98 g/mol.

Molecular Properties

Compound NameCID 173027319
PubChem CID173027319
Molecular FormulaC39H42Cl2SiZr
Molecular Weight700.98 g/mol
Exact Mass698.15
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;1-3-2;;;/h5-11H,1-4H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGMLWSLJBUDCZAC-UHFFFAOYSA-L
XLogP12.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 512.97
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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Frequently Asked Questions

What is the IUPAC name of CID 173027319?
The IUPAC name of CID 173027319 (CID 173027319) is not available.
What is the SMILES notation for CID 173027319?
The canonical SMILES for CID 173027319 is CC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027319?
The InChIKey is GMLWSLJBUDCZAC-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;1-3-2;;;/h5-11H,1-4H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027319?
CID 173027319 has a molecular weight of 700.98 g/mol, XLogP of 12.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027319 is sourced from PubChem (CID 173027319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).