CID 173019928

C60H74SiZr2 — CID 173019928

IUPAC—
SMILESC1CC[Si]C1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[Zr+3].[Zr+3]
InChIInChI=1S/2C20H15.C4H8Si.4C4H9.2Zr/c2*1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-2-4-5-3-1;4*1-3-4-2;;/h2*2-13H,1H3;1-4H2;4*1,3-4H2,2H3;;/q2*-1;;4*-1;2*+3
InChIKeyXTKRGLWBUOVVHO-UHFFFAOYSA-N
MW1005.79 g/mol
LogP19.17
Rot. Bonds6

About CID 173019928

CID 173019928 (PubChem CID 173019928) has the molecular formula C60H74SiZr2 and a molecular weight of 1005.79 g/mol.

Molecular Properties

Compound NameCID 173019928
PubChem CID173019928
Molecular FormulaC60H74SiZr2
Molecular Weight1005.79 g/mol
Exact Mass1002.37
IUPAC Name—
SMILESC1CC[Si]C1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[Zr+3].[Zr+3]
InChIInChI=1S/2C20H15.C4H8Si.4C4H9.2Zr/c2*1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-2-4-5-3-1;4*1-3-4-2;;/h2*2-13H,1H3;1-4H2;4*1,3-4H2,2H3;;/q2*-1;;4*-1;2*+3
InChIKeyXTKRGLWBUOVVHO-UHFFFAOYSA-N
XLogP19.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.79
LogP ≤ 519.17
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 173314388
tris(dimethylsilylidenezirconium(2+));bis(2-methyl-1H-inden-1-ide);bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-4-phenyl-1H-inden-1-ide);tetrahydrochloride
CID 172741772
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
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methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
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Frequently Asked Questions

What is the IUPAC name of CID 173019928?
The IUPAC name of CID 173019928 (CID 173019928) is not available.
What is the SMILES notation for CID 173019928?
The canonical SMILES for CID 173019928 is C1CC[Si]C1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[Zr+3].[Zr+3].
What is the InChIKey of CID 173019928?
The InChIKey is XTKRGLWBUOVVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15.C4H8Si.4C4H9.2Zr/c2*1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-2-4-5-3-1;4*1-3-4-2;;/h2*2-13H,1H3;1-4H2;4*1,3-4H2,2H3;;/q2*-1;;4*-1;2*+3.
What are the key properties of CID 173019928?
CID 173019928 has a molecular weight of 1005.79 g/mol, XLogP of 19.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173019928 is sourced from PubChem (CID 173019928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).