CID 87472315

C56H71Cl2F3Si3Zr-4 — CID 87472315

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-27(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-26-13-11-19(17-26)12-14-26;1-2-3(4,5)6;;;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyYWNXKBCIMLLSMV-UHFFFAOYSA-N
MW1047.57 g/mol
LogP16.47
Rot. Bonds8

About CID 87472315

CID 87472315 (PubChem CID 87472315) has the molecular formula C56H71Cl2F3Si3Zr-4 and a molecular weight of 1047.57 g/mol.

Molecular Properties

Compound NameCID 87472315
PubChem CID87472315
Molecular FormulaC56H71Cl2F3Si3Zr-4
Molecular Weight1047.57 g/mol
Exact Mass1044.33
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-27(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-26-13-11-19(17-26)12-14-26;1-2-3(4,5)6;;;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyYWNXKBCIMLLSMV-UHFFFAOYSA-N
XLogP16.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.57
LogP ≤ 516.47
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 87472315?
The IUPAC name of CID 87472315 (CID 87472315) is not available.
What is the SMILES notation for CID 87472315?
The canonical SMILES for CID 87472315 is C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87472315?
The InChIKey is YWNXKBCIMLLSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-27(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-26-13-11-19(17-26)12-14-26;1-2-3(4,5)6;;;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87472315?
CID 87472315 has a molecular weight of 1047.57 g/mol, XLogP of 16.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87472315 is sourced from PubChem (CID 87472315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).