CID 173124274

C47H58Cl2SiZr — CID 173124274

IUPAC—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c2c1.Cl[Zr+2]Cl
InChIInChI=1S/C24H29.C21H23.C2H6Si.2ClH.Zr/c1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;1-14-10-17-11-15(2)13-20(17)19(12-14)16-6-8-18(9-7-16)21(3,4)5;1-3-2;;;/h7,9-17H,6,8H2,1-5H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYRTJTLZAZBMFNJ-UHFFFAOYSA-L
MW813.20 g/mol
LogP15.73
Rot. Bonds5

About CID 173124274

CID 173124274 (PubChem CID 173124274) has the molecular formula C47H58Cl2SiZr and a molecular weight of 813.20 g/mol.

Molecular Properties

Compound NameCID 173124274
PubChem CID173124274
Molecular FormulaC47H58Cl2SiZr
Molecular Weight813.20 g/mol
Exact Mass810.27
IUPAC Name—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c2c1.Cl[Zr+2]Cl
InChIInChI=1S/C24H29.C21H23.C2H6Si.2ClH.Zr/c1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;1-14-10-17-11-15(2)13-20(17)19(12-14)16-6-8-18(9-7-16)21(3,4)5;1-3-2;;;/h7,9-17H,6,8H2,1-5H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYRTJTLZAZBMFNJ-UHFFFAOYSA-L
XLogP15.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.20
LogP ≤ 515.73
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 173124274 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87633136
CID 87633136
CID 173124123
CID 173124123
CID 173134566
CID 173134566
CID 173103967
CID 173103967
CID 173133652
CID 173133652
CID 173098186
CID 173098186
CID 173098301
CID 173098301
CID 87675020
CID 87675020
CID 173133607
CID 173133607
CID 173246039
CID 173246039
CID 173124092
CID 173124092
CID 173027253
CID 173027253

Frequently Asked Questions

What is the IUPAC name of CID 173124274?
The IUPAC name of CID 173124274 (CID 173124274) is not available.
What is the SMILES notation for CID 173124274?
The canonical SMILES for CID 173124274 is CCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c2c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173124274?
The InChIKey is YRTJTLZAZBMFNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.C21H23.C2H6Si.2ClH.Zr/c1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;1-14-10-17-11-15(2)13-20(17)19(12-14)16-6-8-18(9-7-16)21(3,4)5;1-3-2;;;/h7,9-17H,6,8H2,1-5H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173124274?
CID 173124274 has a molecular weight of 813.20 g/mol, XLogP of 15.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173124274 is sourced from PubChem (CID 173124274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).