CID 173178878

C52H68Cl2SiZr — CID 173178878

IUPAC—
SMILESCCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-8-18(4)20-14-19-9-10-23(25(5,6)7)24(22(19)15-20)21-12-16(2)11-17(3)13-21;1-3-2;;;/h2*9-15,18H,8H2,1-7H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXAQNMGGAZWZQEH-UHFFFAOYSA-L
MW883.33 g/mol
LogP17.47
Rot. Bonds6

About CID 173178878

CID 173178878 (PubChem CID 173178878) has the molecular formula C52H68Cl2SiZr and a molecular weight of 883.33 g/mol.

Molecular Properties

Compound NameCID 173178878
PubChem CID173178878
Molecular FormulaC52H68Cl2SiZr
Molecular Weight883.33 g/mol
Exact Mass880.35
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-8-18(4)20-14-19-9-10-23(25(5,6)7)24(22(19)15-20)21-12-16(2)11-17(3)13-21;1-3-2;;;/h2*9-15,18H,8H2,1-7H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXAQNMGGAZWZQEH-UHFFFAOYSA-L
XLogP17.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.33
LogP ≤ 517.47
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 173178878 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 173178878?
The IUPAC name of CID 173178878 (CID 173178878) is not available.
What is the SMILES notation for CID 173178878?
The canonical SMILES for CID 173178878 is CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178878?
The InChIKey is XAQNMGGAZWZQEH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-8-18(4)20-14-19-9-10-23(25(5,6)7)24(22(19)15-20)21-12-16(2)11-17(3)13-21;1-3-2;;;/h2*9-15,18H,8H2,1-7H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178878?
CID 173178878 has a molecular weight of 883.33 g/mol, XLogP of 17.47, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178878 is sourced from PubChem (CID 173178878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).