CID 87936474

C26H33Cl2OSi3Zr — CID 87936474

IUPAC—
SMILESCC[Si](C)(C)[Si]1(C)c2c(C3=CC=CC3)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H33OSi3.2ClH.Zr/c1-8-29(5,6)30(7)25-21-17-19-15-11-12-16-20(19)23(21)24(27-28(2,3)4)22(26(25)30)18-13-9-10-14-18;;;/h9-13,15-17H,8,14H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyJXKCJBWHAOMCGL-UHFFFAOYSA-L
MW607.94 g/mol
LogP0.59
Rot. Bonds5

About CID 87936474

CID 87936474 (PubChem CID 87936474) has the molecular formula C26H33Cl2OSi3Zr and a molecular weight of 607.94 g/mol.

Molecular Properties

Compound NameCID 87936474
PubChem CID87936474
Molecular FormulaC26H33Cl2OSi3Zr
Molecular Weight607.94 g/mol
Exact Mass605.03
IUPAC Name—
SMILESCC[Si](C)(C)[Si]1(C)c2c(C3=CC=CC3)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H33OSi3.2ClH.Zr/c1-8-29(5,6)30(7)25-21-17-19-15-11-12-16-20(19)23(21)24(27-28(2,3)4)22(26(25)30)18-13-9-10-14-18;;;/h9-13,15-17H,8,14H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyJXKCJBWHAOMCGL-UHFFFAOYSA-L
XLogP0.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.94
LogP ≤ 50.59
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 87936474?
The IUPAC name of CID 87936474 (CID 87936474) is not available.
What is the SMILES notation for CID 87936474?
The canonical SMILES for CID 87936474 is CC[Si](C)(C)[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 87936474?
The InChIKey is JXKCJBWHAOMCGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H33OSi3.2ClH.Zr/c1-8-29(5,6)30(7)25-21-17-19-15-11-12-16-20(19)23(21)24(27-28(2,3)4)22(26(25)30)18-13-9-10-14-18;;;/h9-13,15-17H,8,14H2,1-7H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936474?
CID 87936474 has a molecular weight of 607.94 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936474 is sourced from PubChem (CID 87936474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).