CID 87477287

C54H70Cl2SiZr-4 — CID 87477287

IUPAC—
SMILESCCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H29.C3H7.CH3.2ClH.Si.Zr/c2*1-2-19-12-14-22(15-13-19)24-11-7-10-23-17-21(18-25(23)24)16-20-8-5-3-4-6-9-20;1-3-2;;;;;/h2*7,10-15,17-18,20H,2-6,8-9,16H2,1H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyULFOTIODOPXSMM-UHFFFAOYSA-N
MW909.37 g/mol
LogP16.74
Rot. Bonds8

About CID 87477287

CID 87477287 (PubChem CID 87477287) has the molecular formula C54H70Cl2SiZr-4 and a molecular weight of 909.37 g/mol.

Molecular Properties

Compound NameCID 87477287
PubChem CID87477287
Molecular FormulaC54H70Cl2SiZr-4
Molecular Weight909.37 g/mol
Exact Mass906.37
IUPAC Name—
SMILESCCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H29.C3H7.CH3.2ClH.Si.Zr/c2*1-2-19-12-14-22(15-13-19)24-11-7-10-23-17-21(18-25(23)24)16-20-8-5-3-4-6-9-20;1-3-2;;;;;/h2*7,10-15,17-18,20H,2-6,8-9,16H2,1H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyULFOTIODOPXSMM-UHFFFAOYSA-N
XLogP16.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.37
LogP ≤ 516.74
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 87477287 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 87477287?
The IUPAC name of CID 87477287 (CID 87477287) is not available.
What is the SMILES notation for CID 87477287?
The canonical SMILES for CID 87477287 is CCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87477287?
The InChIKey is ULFOTIODOPXSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29.C3H7.CH3.2ClH.Si.Zr/c2*1-2-19-12-14-22(15-13-19)24-11-7-10-23-17-21(18-25(23)24)16-20-8-5-3-4-6-9-20;1-3-2;;;;;/h2*7,10-15,17-18,20H,2-6,8-9,16H2,1H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87477287?
CID 87477287 has a molecular weight of 909.37 g/mol, XLogP of 16.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87477287 is sourced from PubChem (CID 87477287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).