CID 87608067

C43H46O2SiZr-4 — CID 87608067

IUPAC—
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1O.Cc1cccc(C)c1O.[CH3-].[Si]=[Zr].[c-]1ccccc1
InChIInChI=1S/2C10H9.2C8H10O.C6H5.CH3.Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;1-2-4-6-5-3-1;;;/h2*2-7H,1H3;2*3-5,9H,1-2H3;1-5H;1H3;;/q2*-1;;;2*-1;;
InChIKeyQCLNIRNNZLGPKW-UHFFFAOYSA-N
MW714.15 g/mol
LogP11.31
Rot. Bonds

About CID 87608067

CID 87608067 (PubChem CID 87608067) has the molecular formula C43H46O2SiZr-4 and a molecular weight of 714.15 g/mol.

Molecular Properties

Compound NameCID 87608067
PubChem CID87608067
Molecular FormulaC43H46O2SiZr-4
Molecular Weight714.15 g/mol
Exact Mass712.23
IUPAC Name—
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1O.Cc1cccc(C)c1O.[CH3-].[Si]=[Zr].[c-]1ccccc1
InChIInChI=1S/2C10H9.2C8H10O.C6H5.CH3.Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;1-2-4-6-5-3-1;;;/h2*2-7H,1H3;2*3-5,9H,1-2H3;1-5H;1H3;;/q2*-1;;;2*-1;;
InChIKeyQCLNIRNNZLGPKW-UHFFFAOYSA-N
XLogP11.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.15
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 87608067 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 87608067?
The IUPAC name of CID 87608067 (CID 87608067) is not available.
What is the SMILES notation for CID 87608067?
The canonical SMILES for CID 87608067 is Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1O.Cc1cccc(C)c1O.[CH3-].[Si]=[Zr].[c-]1ccccc1.
What is the InChIKey of CID 87608067?
The InChIKey is QCLNIRNNZLGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9.2C8H10O.C6H5.CH3.Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;1-2-4-6-5-3-1;;;/h2*2-7H,1H3;2*3-5,9H,1-2H3;1-5H;1H3;;/q2*-1;;;2*-1;;.
What are the key properties of CID 87608067?
CID 87608067 has a molecular weight of 714.15 g/mol, XLogP of 11.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87608067 is sourced from PubChem (CID 87608067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).