CID 173063807

C42H36SiZr — CID 173063807

IUPAC—
SMILESC[Si]C.Cc1[cH-]c2ccccc2c1-c1cccc2ccccc12.Cc1[cH-]c2ccccc2c1-c1cccc2ccccc12.[Zr+2]
InChIInChI=1S/2C20H15.C2H6Si.Zr/c2*1-14-13-16-8-3-5-11-18(16)20(14)19-12-6-9-15-7-2-4-10-17(15)19;1-3-2;/h2*2-13H,1H3;1-2H3;/q2*-1;;+2
InChIKeyPJJRCVYENIJGJA-UHFFFAOYSA-N
MW660.06 g/mol
LogP12.16
Rot. Bonds2

About CID 173063807

CID 173063807 (PubChem CID 173063807) has the molecular formula C42H36SiZr and a molecular weight of 660.06 g/mol.

Molecular Properties

Compound NameCID 173063807
PubChem CID173063807
Molecular FormulaC42H36SiZr
Molecular Weight660.06 g/mol
Exact Mass658.16
IUPAC Name—
SMILESC[Si]C.Cc1[cH-]c2ccccc2c1-c1cccc2ccccc12.Cc1[cH-]c2ccccc2c1-c1cccc2ccccc12.[Zr+2]
InChIInChI=1S/2C20H15.C2H6Si.Zr/c2*1-14-13-16-8-3-5-11-18(16)20(14)19-12-6-9-15-7-2-4-10-17(15)19;1-3-2;/h2*2-13H,1H3;1-2H3;/q2*-1;;+2
InChIKeyPJJRCVYENIJGJA-UHFFFAOYSA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.06
LogP ≤ 512.16
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 173063807?
The IUPAC name of CID 173063807 (CID 173063807) is not available.
What is the SMILES notation for CID 173063807?
The canonical SMILES for CID 173063807 is C[Si]C.Cc1[cH-]c2ccccc2c1-c1cccc2ccccc12.Cc1[cH-]c2ccccc2c1-c1cccc2ccccc12.[Zr+2].
What is the InChIKey of CID 173063807?
The InChIKey is PJJRCVYENIJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15.C2H6Si.Zr/c2*1-14-13-16-8-3-5-11-18(16)20(14)19-12-6-9-15-7-2-4-10-17(15)19;1-3-2;/h2*2-13H,1H3;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173063807?
CID 173063807 has a molecular weight of 660.06 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173063807 is sourced from PubChem (CID 173063807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).