CID 159391695

C40H48Cl2Si3Zr — CID 159391695

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3cccc([Si](C)(C)C)c3)cccc2[cH-]1.Cc1cc2c(-c3cccc([Si](C)(C)C)c3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C19H21Si.C2H6Si.2ClH.Zr/c2*1-14-11-15-8-6-10-18(19(15)12-14)16-7-5-9-17(13-16)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyTVXSXGZTRXZXMH-UHFFFAOYSA-L
MW775.21 g/mol
LogP12.32
Rot. Bonds4

About CID 159391695

CID 159391695 (PubChem CID 159391695) has the molecular formula C40H48Cl2Si3Zr and a molecular weight of 775.21 g/mol.

Molecular Properties

Compound NameCID 159391695
PubChem CID159391695
Molecular FormulaC40H48Cl2Si3Zr
Molecular Weight775.21 g/mol
Exact Mass772.15
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3cccc([Si](C)(C)C)c3)cccc2[cH-]1.Cc1cc2c(-c3cccc([Si](C)(C)C)c3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C19H21Si.C2H6Si.2ClH.Zr/c2*1-14-11-15-8-6-10-18(19(15)12-14)16-7-5-9-17(13-16)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyTVXSXGZTRXZXMH-UHFFFAOYSA-L
XLogP12.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.21
LogP ≤ 512.32
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 159391695?
The IUPAC name of CID 159391695 (CID 159391695) is not available.
What is the SMILES notation for CID 159391695?
The canonical SMILES for CID 159391695 is C[Si]C.Cc1cc2c(-c3cccc([Si](C)(C)C)c3)cccc2[cH-]1.Cc1cc2c(-c3cccc([Si](C)(C)C)c3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 159391695?
The InChIKey is TVXSXGZTRXZXMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H21Si.C2H6Si.2ClH.Zr/c2*1-14-11-15-8-6-10-18(19(15)12-14)16-7-5-9-17(13-16)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 159391695?
CID 159391695 has a molecular weight of 775.21 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159391695 is sourced from PubChem (CID 159391695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).