CID 87477595

C54H71Cl2F3Si3Zr-4 — CID 87477595

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H31Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-26(2,3)23-14-12-21(13-15-23)24-11-7-10-22-17-20(18-25(22)24)16-19-8-5-4-6-9-19;1-2-3(4,5)6;;;;;/h2*7,10-15,17-19H,4-6,8-9,16H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyMWJTUORSAVPNAS-UHFFFAOYSA-N
MW1023.54 g/mol
LogP16.47
Rot. Bonds8

About CID 87477595

CID 87477595 (PubChem CID 87477595) has the molecular formula C54H71Cl2F3Si3Zr-4 and a molecular weight of 1023.54 g/mol.

Molecular Properties

Compound NameCID 87477595
PubChem CID87477595
Molecular FormulaC54H71Cl2F3Si3Zr-4
Molecular Weight1023.54 g/mol
Exact Mass1020.33
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H31Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-26(2,3)23-14-12-21(13-15-23)24-11-7-10-22-17-20(18-25(22)24)16-19-8-5-4-6-9-19;1-2-3(4,5)6;;;;;/h2*7,10-15,17-19H,4-6,8-9,16H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyMWJTUORSAVPNAS-UHFFFAOYSA-N
XLogP16.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.54
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'}

Analyze CID 87477595 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87477595?
The IUPAC name of CID 87477595 (CID 87477595) is not available.
What is the SMILES notation for CID 87477595?
The canonical SMILES for CID 87477595 is C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87477595?
The InChIKey is MWJTUORSAVPNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H31Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-26(2,3)23-14-12-21(13-15-23)24-11-7-10-22-17-20(18-25(22)24)16-19-8-5-4-6-9-19;1-2-3(4,5)6;;;;;/h2*7,10-15,17-19H,4-6,8-9,16H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87477595?
CID 87477595 has a molecular weight of 1023.54 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 87477595 is sourced from PubChem (CID 87477595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).