CID 87703564

C56H57Cl2SiZr-3 — CID 87703564

IUPAC—
SMILESCCc1ccccc1-c1c(CC)ccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1c(CC)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-5-16-9-7-8-10-20(16)22-17(6-2)11-12-18-13-19(15(3)4)14-21(18)22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-15H,5-6H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyMCECLCOWUZNINW-UHFFFAOYSA-L
MW920.29 g/mol
LogP15.45
Rot. Bonds8

About CID 87703564

CID 87703564 (PubChem CID 87703564) has the molecular formula C56H57Cl2SiZr-3 and a molecular weight of 920.29 g/mol.

Molecular Properties

Compound NameCID 87703564
PubChem CID87703564
Molecular FormulaC56H57Cl2SiZr-3
Molecular Weight920.29 g/mol
Exact Mass917.27
IUPAC Name—
SMILESCCc1ccccc1-c1c(CC)ccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1c(CC)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-5-16-9-7-8-10-20(16)22-17(6-2)11-12-18-13-19(15(3)4)14-21(18)22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-15H,5-6H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyMCECLCOWUZNINW-UHFFFAOYSA-L
XLogP15.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.29
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 87703564?
The IUPAC name of CID 87703564 (CID 87703564) is not available.
What is the SMILES notation for CID 87703564?
The canonical SMILES for CID 87703564 is CCc1ccccc1-c1c(CC)ccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1c(CC)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703564?
The InChIKey is MCECLCOWUZNINW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-5-16-9-7-8-10-20(16)22-17(6-2)11-12-18-13-19(15(3)4)14-21(18)22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-15H,5-6H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703564?
CID 87703564 has a molecular weight of 920.29 g/mol, XLogP of 15.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703564 is sourced from PubChem (CID 87703564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).