CID 173177810

C50H64Cl2SiZr — CID 173177810

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H29.C2H6Si.2ClH.Zr/c2*1-5-7-10-18-15-20-13-14-21(17(3)4)24(23(20)16-18)22-12-9-8-11-19(22)6-2;1-3-2;;;/h2*8-9,11-17H,5-7,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyVBWAQXKICUXJQD-UHFFFAOYSA-L
MW855.28 g/mol
LogP16.67
Rot. Bonds12

About CID 173177810

CID 173177810 (PubChem CID 173177810) has the molecular formula C50H64Cl2SiZr and a molecular weight of 855.28 g/mol.

Molecular Properties

Compound NameCID 173177810
PubChem CID173177810
Molecular FormulaC50H64Cl2SiZr
Molecular Weight855.28 g/mol
Exact Mass852.32
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H29.C2H6Si.2ClH.Zr/c2*1-5-7-10-18-15-20-13-14-21(17(3)4)24(23(20)16-18)22-12-9-8-11-19(22)6-2;1-3-2;;;/h2*8-9,11-17H,5-7,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyVBWAQXKICUXJQD-UHFFFAOYSA-L
XLogP16.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.28
LogP ≤ 516.67
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 173177810 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 173177810?
The IUPAC name of CID 173177810 (CID 173177810) is not available.
What is the SMILES notation for CID 173177810?
The canonical SMILES for CID 173177810 is CCCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177810?
The InChIKey is VBWAQXKICUXJQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H29.C2H6Si.2ClH.Zr/c2*1-5-7-10-18-15-20-13-14-21(17(3)4)24(23(20)16-18)22-12-9-8-11-19(22)6-2;1-3-2;;;/h2*8-9,11-17H,5-7,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177810?
CID 173177810 has a molecular weight of 855.28 g/mol, XLogP of 16.67, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177810 is sourced from PubChem (CID 173177810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).