CID 87935914

C28H29Cl2O2Si2Zr — CID 87935914

IUPAC—
SMILESC[Si](C)(C)OCOC1=Cc2ccccc2C1c1c2c(cc3c1[cH-]c1ccccc13)[Si]2(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H29O2Si2.2ClH.Zr/c1-31(2,3)30-17-29-24-15-19-11-7-9-13-21(19)26(24)27-23-14-18-10-6-8-12-20(18)22(23)16-25-28(27)32(25,4)5;;;/h6-16,26H,17H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyZDOVCFDSLYJAFG-UHFFFAOYSA-L
MW615.84 g/mol
LogP0.17
Rot. Bonds5

About CID 87935914

CID 87935914 (PubChem CID 87935914) has the molecular formula C28H29Cl2O2Si2Zr and a molecular weight of 615.84 g/mol.

Molecular Properties

Compound NameCID 87935914
PubChem CID87935914
Molecular FormulaC28H29Cl2O2Si2Zr
Molecular Weight615.84 g/mol
Exact Mass613.01
IUPAC Name—
SMILESC[Si](C)(C)OCOC1=Cc2ccccc2C1c1c2c(cc3c1[cH-]c1ccccc13)[Si]2(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H29O2Si2.2ClH.Zr/c1-31(2,3)30-17-29-24-15-19-11-7-9-13-21(19)26(24)27-23-14-18-10-6-8-12-20(18)22(23)16-25-28(27)32(25,4)5;;;/h6-16,26H,17H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyZDOVCFDSLYJAFG-UHFFFAOYSA-L
XLogP0.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.84
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87935914?
The IUPAC name of CID 87935914 (CID 87935914) is not available.
What is the SMILES notation for CID 87935914?
The canonical SMILES for CID 87935914 is C[Si](C)(C)OCOC1=Cc2ccccc2C1c1c2c(cc3c1[cH-]c1ccccc13)[Si]2(C)C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87935914?
The InChIKey is ZDOVCFDSLYJAFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H29O2Si2.2ClH.Zr/c1-31(2,3)30-17-29-24-15-19-11-7-9-13-21(19)26(24)27-23-14-18-10-6-8-12-20(18)22(23)16-25-28(27)32(25,4)5;;;/h6-16,26H,17H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87935914?
CID 87935914 has a molecular weight of 615.84 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935914 is sourced from PubChem (CID 87935914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).