CID 173178817

C52H68Cl2SiZr — CID 173178817

IUPAC—
SMILESCCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.CCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-7-8-19-11-20-10-9-18(6)25(24(20)12-19)23-14-21(16(2)3)13-22(15-23)17(4)5;1-3-2;;;/h2*9-17H,7-8H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDUBOSMOOVBBTBJ-UHFFFAOYSA-L
MW883.33 g/mol
LogP17.63
Rot. Bonds10

About CID 173178817

CID 173178817 (PubChem CID 173178817) has the molecular formula C52H68Cl2SiZr and a molecular weight of 883.33 g/mol.

Molecular Properties

Compound NameCID 173178817
PubChem CID173178817
Molecular FormulaC52H68Cl2SiZr
Molecular Weight883.33 g/mol
Exact Mass880.35
IUPAC Name—
SMILESCCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.CCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-7-8-19-11-20-10-9-18(6)25(24(20)12-19)23-14-21(16(2)3)13-22(15-23)17(4)5;1-3-2;;;/h2*9-17H,7-8H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDUBOSMOOVBBTBJ-UHFFFAOYSA-L
XLogP17.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.33
LogP ≤ 517.63
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 173178817 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 173178817?
The IUPAC name of CID 173178817 (CID 173178817) is not available.
What is the SMILES notation for CID 173178817?
The canonical SMILES for CID 173178817 is CCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.CCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178817?
The InChIKey is DUBOSMOOVBBTBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-7-8-19-11-20-10-9-18(6)25(24(20)12-19)23-14-21(16(2)3)13-22(15-23)17(4)5;1-3-2;;;/h2*9-17H,7-8H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178817?
CID 173178817 has a molecular weight of 883.33 g/mol, XLogP of 17.63, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178817 is sourced from PubChem (CID 173178817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).