CID 173178913

C42H36Cl2F12SiZr — CID 173178913

IUPAC—
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H15F6.C2H6Si.2ClH.Zr/c2*1-3-12-6-13-5-4-11(2)18(17(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-3-2;;;/h2*4-10H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKGFRRYAAZGBZTB-UHFFFAOYSA-L
MW958.94 g/mol
LogP16.43
Rot. Bonds4

About CID 173178913

CID 173178913 (PubChem CID 173178913) has the molecular formula C42H36Cl2F12SiZr and a molecular weight of 958.94 g/mol.

Molecular Properties

Compound NameCID 173178913
PubChem CID173178913
Molecular FormulaC42H36Cl2F12SiZr
Molecular Weight958.94 g/mol
Exact Mass956.08
IUPAC Name—
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H15F6.C2H6Si.2ClH.Zr/c2*1-3-12-6-13-5-4-11(2)18(17(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-3-2;;;/h2*4-10H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKGFRRYAAZGBZTB-UHFFFAOYSA-L
XLogP16.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.94
LogP ≤ 516.43
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 173178913 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 173178913?
The IUPAC name of CID 173178913 (CID 173178913) is not available.
What is the SMILES notation for CID 173178913?
The canonical SMILES for CID 173178913 is CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178913?
The InChIKey is KGFRRYAAZGBZTB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H15F6.C2H6Si.2ClH.Zr/c2*1-3-12-6-13-5-4-11(2)18(17(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-3-2;;;/h2*4-10H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178913?
CID 173178913 has a molecular weight of 958.94 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178913 is sourced from PubChem (CID 173178913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).