CID 173314324

C44H41Cl2SiZr — CID 173314324

IUPAC—
SMILESCC.CC[Si].Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H15.C2H5Si.C2H6.2ClH.Zr/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;1-2-3;1-2;;;/h2*2-13H,1H3;2H2,1H3;1-2H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyUDAVOSSLMACOMX-UHFFFAOYSA-L
MW760.03 g/mol
LogP7.00
Rot. Bonds2

About CID 173314324

CID 173314324 (PubChem CID 173314324) has the molecular formula C44H41Cl2SiZr and a molecular weight of 760.03 g/mol.

Molecular Properties

Compound NameCID 173314324
PubChem CID173314324
Molecular FormulaC44H41Cl2SiZr
Molecular Weight760.03 g/mol
Exact Mass757.14
IUPAC Name—
SMILESCC.CC[Si].Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H15.C2H5Si.C2H6.2ClH.Zr/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;1-2-3;1-2;;;/h2*2-13H,1H3;2H2,1H3;1-2H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyUDAVOSSLMACOMX-UHFFFAOYSA-L
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 57.00
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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carbanide;methanidyl(dimethyl)silane;bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);zirconium(4+)
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CID 87522045
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CID 87865792
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CID 173019928
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2-methyl-4-(2-methylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162036346
bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride
CID 22645737
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
CID 18628506
CID 173197869
CID 173197869

Frequently Asked Questions

What is the IUPAC name of CID 173314324?
The IUPAC name of CID 173314324 (CID 173314324) is not available.
What is the SMILES notation for CID 173314324?
The canonical SMILES for CID 173314324 is CC.CC[Si].Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173314324?
The InChIKey is UDAVOSSLMACOMX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H15.C2H5Si.C2H6.2ClH.Zr/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;1-2-3;1-2;;;/h2*2-13H,1H3;2H2,1H3;1-2H3;2*1H;/q2*-1;;;;;+4/p-2.
What are the key properties of CID 173314324?
CID 173314324 has a molecular weight of 760.03 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173314324 is sourced from PubChem (CID 173314324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).