CID 87936008

C23H25Cl2O2Si2Zr — CID 87936008

IUPAC—
SMILESCO[Si]1(C)c2c(C3=CC=CC3)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H25O2Si2.2ClH.Zr/c1-24-27(5)22-18-14-16-12-8-9-13-17(16)20(18)21(25-26(2,3)4)19(23(22)27)15-10-6-7-11-15;;;/h6-10,12-14H,11H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyFBCKPHDHPZYWRG-UHFFFAOYSA-L
MW551.75 g/mol
LogP-1.08
Rot. Bonds4

About CID 87936008

CID 87936008 (PubChem CID 87936008) has the molecular formula C23H25Cl2O2Si2Zr and a molecular weight of 551.75 g/mol.

Molecular Properties

Compound NameCID 87936008
PubChem CID87936008
Molecular FormulaC23H25Cl2O2Si2Zr
Molecular Weight551.75 g/mol
Exact Mass548.98
IUPAC Name—
SMILESCO[Si]1(C)c2c(C3=CC=CC3)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H25O2Si2.2ClH.Zr/c1-24-27(5)22-18-14-16-12-8-9-13-17(16)20(18)21(25-26(2,3)4)19(23(22)27)15-10-6-7-11-15;;;/h6-10,12-14H,11H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyFBCKPHDHPZYWRG-UHFFFAOYSA-L
XLogP-1.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.75
LogP ≤ 5-1.08
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 87936008?
The IUPAC name of CID 87936008 (CID 87936008) is not available.
What is the SMILES notation for CID 87936008?
The canonical SMILES for CID 87936008 is CO[Si]1(C)c2c(C3=CC=CC3)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87936008?
The InChIKey is FBCKPHDHPZYWRG-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H25O2Si2.2ClH.Zr/c1-24-27(5)22-18-14-16-12-8-9-13-17(16)20(18)21(25-26(2,3)4)19(23(22)27)15-10-6-7-11-15;;;/h6-10,12-14H,11H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936008?
CID 87936008 has a molecular weight of 551.75 g/mol, XLogP of -1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936008 is sourced from PubChem (CID 87936008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).