CID 87866725

C34H32Cl2SiZr — CID 87866725

IUPAC—
SMILESCCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1CC.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-4-9-18-12-13-19-14-16(5-2)15-21(19)22(18)20-11-8-7-10-17(20)6-3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-8,10-15H,4-6,9H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyZVOASKYHONHIRZ-UHFFFAOYSA-L
MW630.85 g/mol
LogP8.80
Rot. Bonds5

About CID 87866725

CID 87866725 (PubChem CID 87866725) has the molecular formula C34H32Cl2SiZr and a molecular weight of 630.85 g/mol.

Molecular Properties

Compound NameCID 87866725
PubChem CID87866725
Molecular FormulaC34H32Cl2SiZr
Molecular Weight630.85 g/mol
Exact Mass628.07
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1CC.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-4-9-18-12-13-19-14-16(5-2)15-21(19)22(18)20-11-8-7-10-17(20)6-3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-8,10-15H,4-6,9H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyZVOASKYHONHIRZ-UHFFFAOYSA-L
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.85
LogP ≤ 58.80
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 87866725 with MolForge

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

Launch Full Analysis

Related Compounds

CID 87866614
CID 87866614
CID 87866753
CID 87866753
CID 87702346
CID 87702346
CID 87866337
CID 87866337
CID 87866649
CID 87866649
CID 87702663
CID 87702663
CID 87866557
CID 87866557
CID 87866355
CID 87866355
CID 87703564
CID 87703564
CID 87703296
CID 87703296
CID 87866237
CID 87866237
CID 173178182
CID 173178182

Frequently Asked Questions

What is the IUPAC name of CID 87866725?
The IUPAC name of CID 87866725 (CID 87866725) is not available.
What is the SMILES notation for CID 87866725?
The canonical SMILES for CID 87866725 is CCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1CC.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866725?
The InChIKey is ZVOASKYHONHIRZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-4-9-18-12-13-19-14-16(5-2)15-21(19)22(18)20-11-8-7-10-17(20)6-3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-8,10-15H,4-6,9H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866725?
CID 87866725 has a molecular weight of 630.85 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866725 is sourced from PubChem (CID 87866725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).