CID 87866396

C36H36Cl2SiZr — CID 87866396

IUPAC—
SMILESCCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C)cc(C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H29.C12H7Si.2ClH.Zr/c1-6-8-19-9-10-20-14-21(18(5)7-2)15-23(20)24(19)22-12-16(3)11-17(4)13-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-15,18H,6-8H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyIZMVIUGPXZEZIY-UHFFFAOYSA-L
MW658.90 g/mol
LogP9.81
Rot. Bonds5

About CID 87866396

CID 87866396 (PubChem CID 87866396) has the molecular formula C36H36Cl2SiZr and a molecular weight of 658.90 g/mol.

Molecular Properties

Compound NameCID 87866396
PubChem CID87866396
Molecular FormulaC36H36Cl2SiZr
Molecular Weight658.90 g/mol
Exact Mass656.10
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C)cc(C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H29.C12H7Si.2ClH.Zr/c1-6-8-19-9-10-20-14-21(18(5)7-2)15-23(20)24(19)22-12-16(3)11-17(4)13-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-15,18H,6-8H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyIZMVIUGPXZEZIY-UHFFFAOYSA-L
XLogP9.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.90
LogP ≤ 59.81
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 87866396 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 87866396?
The IUPAC name of CID 87866396 (CID 87866396) is not available.
What is the SMILES notation for CID 87866396?
The canonical SMILES for CID 87866396 is CCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C)cc(C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866396?
The InChIKey is IZMVIUGPXZEZIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.C12H7Si.2ClH.Zr/c1-6-8-19-9-10-20-14-21(18(5)7-2)15-23(20)24(19)22-12-16(3)11-17(4)13-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-15,18H,6-8H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866396?
CID 87866396 has a molecular weight of 658.90 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866396 is sourced from PubChem (CID 87866396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).