CID 87473918

C54H55Cl2F3SiZr-4 — CID 87473918

IUPAC—
SMILESCl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCC5)cc34)ccc2c1
InChIInChI=1S/2C25H23.C3H4F3.CH3.2ClH.Si.Zr/c2*1-2-7-18(6-1)14-19-15-22-10-5-11-24(25(22)16-19)23-13-12-20-8-3-4-9-21(20)17-23;1-2-3(4,5)6;;;;;/h2*3-5,8-13,15-18H,1-2,6-7,14H2;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeySKKPFQDERQWGHX-UHFFFAOYSA-N
MW951.24 g/mol
LogP16.91
Rot. Bonds6

About CID 87473918

CID 87473918 (PubChem CID 87473918) has the molecular formula C54H55Cl2F3SiZr-4 and a molecular weight of 951.24 g/mol.

Molecular Properties

Compound NameCID 87473918
PubChem CID87473918
Molecular FormulaC54H55Cl2F3SiZr-4
Molecular Weight951.24 g/mol
Exact Mass948.25
IUPAC Name—
SMILESCl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCC5)cc34)ccc2c1
InChIInChI=1S/2C25H23.C3H4F3.CH3.2ClH.Si.Zr/c2*1-2-7-18(6-1)14-19-15-22-10-5-11-24(25(22)16-19)23-13-12-20-8-3-4-9-21(20)17-23;1-2-3(4,5)6;;;;;/h2*3-5,8-13,15-18H,1-2,6-7,14H2;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeySKKPFQDERQWGHX-UHFFFAOYSA-N
XLogP16.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.24
LogP ≤ 516.91
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 87473918?
The IUPAC name of CID 87473918 (CID 87473918) is not available.
What is the SMILES notation for CID 87473918?
The canonical SMILES for CID 87473918 is Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCC5)cc34)ccc2c1.
What is the InChIKey of CID 87473918?
The InChIKey is SKKPFQDERQWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23.C3H4F3.CH3.2ClH.Si.Zr/c2*1-2-7-18(6-1)14-19-15-22-10-5-11-24(25(22)16-19)23-13-12-20-8-3-4-9-21(20)17-23;1-2-3(4,5)6;;;;;/h2*3-5,8-13,15-18H,1-2,6-7,14H2;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87473918?
CID 87473918 has a molecular weight of 951.24 g/mol, XLogP of 16.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87473918 is sourced from PubChem (CID 87473918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).