CID 87935781

C27H34Cl2OSi2Zr- — CID 87935781

IUPAC—
SMILESCC=[Zr+2].C[Si](C)C1=C(CCO[Si](C)(C)C)c2ccccc2C1[c-]1ccc2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C25H30OSi2.C2H4.2ClH.Zr/c1-27(2)25-23(16-17-26-28(3,4)5)20-12-8-9-13-21(20)24(25)22-15-14-18-10-6-7-11-19(18)22;1-2;;;/h6-15,24H,16-17H2,1-5H3;1H,2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyUBBICRACDLLEFZ-UHFFFAOYSA-L
MW592.87 g/mol
LogP1.36
Rot. Bonds6

About CID 87935781

CID 87935781 (PubChem CID 87935781) has the molecular formula C27H34Cl2OSi2Zr- and a molecular weight of 592.87 g/mol.

Molecular Properties

Compound NameCID 87935781
PubChem CID87935781
Molecular FormulaC27H34Cl2OSi2Zr-
Molecular Weight592.87 g/mol
Exact Mass590.06
IUPAC Name—
SMILESCC=[Zr+2].C[Si](C)C1=C(CCO[Si](C)(C)C)c2ccccc2C1[c-]1ccc2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C25H30OSi2.C2H4.2ClH.Zr/c1-27(2)25-23(16-17-26-28(3,4)5)20-12-8-9-13-21(20)24(25)22-15-14-18-10-6-7-11-19(18)22;1-2;;;/h6-15,24H,16-17H2,1-5H3;1H,2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyUBBICRACDLLEFZ-UHFFFAOYSA-L
XLogP1.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.87
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87935781?
The IUPAC name of CID 87935781 (CID 87935781) is not available.
What is the SMILES notation for CID 87935781?
The canonical SMILES for CID 87935781 is CC=[Zr+2].C[Si](C)C1=C(CCO[Si](C)(C)C)c2ccccc2C1[c-]1ccc2ccccc21.[Cl-].[Cl-].
What is the InChIKey of CID 87935781?
The InChIKey is UBBICRACDLLEFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H30OSi2.C2H4.2ClH.Zr/c1-27(2)25-23(16-17-26-28(3,4)5)20-12-8-9-13-21(20)24(25)22-15-14-18-10-6-7-11-19(18)22;1-2;;;/h6-15,24H,16-17H2,1-5H3;1H,2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of CID 87935781?
CID 87935781 has a molecular weight of 592.87 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935781 is sourced from PubChem (CID 87935781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).