CID 173016339

C54H56SiZr — CID 173016339

IUPAC—
SMILESCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.CCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.C[Si]C.[Zr+2]
InChIInChI=1S/2C26H25.C2H6Si.Zr/c2*1-2-3-6-11-20-18-25-23(21-12-7-4-8-13-21)16-17-24(26(25)19-20)22-14-9-5-10-15-22;1-3-2;/h2*4-5,7-10,12-19H,2-3,6,11H2,1H3;1-2H3;/q2*-1;;+2
InChIKeyYOPHPHBSHBMVMA-UHFFFAOYSA-N
MW824.35 g/mol
LogP16.04
Rot. Bonds12

About CID 173016339

CID 173016339 (PubChem CID 173016339) has the molecular formula C54H56SiZr and a molecular weight of 824.35 g/mol.

Molecular Properties

Compound NameCID 173016339
PubChem CID173016339
Molecular FormulaC54H56SiZr
Molecular Weight824.35 g/mol
Exact Mass822.32
IUPAC Name—
SMILESCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.CCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.C[Si]C.[Zr+2]
InChIInChI=1S/2C26H25.C2H6Si.Zr/c2*1-2-3-6-11-20-18-25-23(21-12-7-4-8-13-21)16-17-24(26(25)19-20)22-14-9-5-10-15-22;1-3-2;/h2*4-5,7-10,12-19H,2-3,6,11H2,1H3;1-2H3;/q2*-1;;+2
InChIKeyYOPHPHBSHBMVMA-UHFFFAOYSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.35
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 173016283
CID 173016283
CID 87142176
CID 87142176
dimethylsilylidenezirconium(2+);bis(4,7-diphenyl-2-(2-phenylethyl)-1H-inden-1-ide);dichloride
CID 159723067
CID 140555225
CID 140555225
CID 173016305
CID 173016305
CID 173016312
CID 173016312
CID 173072952
CID 173072952
bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083
bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 159373128
CID 173178358
CID 173178358
CID 173190048
CID 173190048
CID 87188724
CID 87188724

Frequently Asked Questions

What is the IUPAC name of CID 173016339?
The IUPAC name of CID 173016339 (CID 173016339) is not available.
What is the SMILES notation for CID 173016339?
The canonical SMILES for CID 173016339 is CCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.CCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.C[Si]C.[Zr+2].
What is the InChIKey of CID 173016339?
The InChIKey is YOPHPHBSHBMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25.C2H6Si.Zr/c2*1-2-3-6-11-20-18-25-23(21-12-7-4-8-13-21)16-17-24(26(25)19-20)22-14-9-5-10-15-22;1-3-2;/h2*4-5,7-10,12-19H,2-3,6,11H2,1H3;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173016339?
CID 173016339 has a molecular weight of 824.35 g/mol, XLogP of 16.04, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016339 is sourced from PubChem (CID 173016339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).