CID 135046561

C38H40O3Zr2 — CID 135046561

IUPAC—
SMILESO.OC1=CCc2ccccc21.OC1CCc2ccccc21.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr].[Zr]
InChIInChI=1S/C9H10O.C9H8O.4C5H5.H2O.2Zr/c2*10-9-6-5-7-3-1-2-4-8(7)9;4*1-2-4-5-3-1;;;/h1-4,9-10H,5-6H2;1-4,6,10H,5H2;4*1-5H;1H2;;
InChIKeyUAWUUBXZJYCIQA-UHFFFAOYSA-N
MW727.18 g/mol
LogP7.06
Rot. Bonds

About CID 135046561

CID 135046561 (PubChem CID 135046561) has the molecular formula C38H40O3Zr2 and a molecular weight of 727.18 g/mol.

Molecular Properties

Compound NameCID 135046561
PubChem CID135046561
Molecular FormulaC38H40O3Zr2
Molecular Weight727.18 g/mol
Exact Mass724.11
IUPAC Name—
SMILESO.OC1=CCc2ccccc21.OC1CCc2ccccc21.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr].[Zr]
InChIInChI=1S/C9H10O.C9H8O.4C5H5.H2O.2Zr/c2*10-9-6-5-7-3-1-2-4-8(7)9;4*1-2-4-5-3-1;;;/h1-4,9-10H,5-6H2;1-4,6,10H,5H2;4*1-5H;1H2;;
InChIKeyUAWUUBXZJYCIQA-UHFFFAOYSA-N
XLogP7.06
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.18
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 135046561?
The IUPAC name of CID 135046561 (CID 135046561) is not available.
What is the SMILES notation for CID 135046561?
The canonical SMILES for CID 135046561 is O.OC1=CCc2ccccc21.OC1CCc2ccccc21.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr].[Zr].
What is the InChIKey of CID 135046561?
The InChIKey is UAWUUBXZJYCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H8O.4C5H5.H2O.2Zr/c2*10-9-6-5-7-3-1-2-4-8(7)9;4*1-2-4-5-3-1;;;/h1-4,9-10H,5-6H2;1-4,6,10H,5H2;4*1-5H;1H2;;.
What are the key properties of CID 135046561?
CID 135046561 has a molecular weight of 727.18 g/mol, XLogP of 7.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046561 is sourced from PubChem (CID 135046561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).