CID 173190015

C54H53SiZr — CID 173190015

IUPAC—
SMILESCCc1ccccc1-c1cccc2[cH-]c(C(C)CC)cc12.CCc1ccccc1-c1cccc2[cH-]c(C(C)CC)cc12.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.Zr/c2*1-4-15(3)18-13-17-10-8-12-20(21(17)14-18)19-11-7-6-9-16(19)5-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*6-15H,4-5H2,1-3H3;1-7H;/q3*-1;+3
InChIKeyKSSXFLVHLVTBFN-UHFFFAOYSA-N
MW821.33 g/mol
LogP13.72
Rot. Bonds8

About CID 173190015

CID 173190015 (PubChem CID 173190015) has the molecular formula C54H53SiZr and a molecular weight of 821.33 g/mol.

Molecular Properties

Compound NameCID 173190015
PubChem CID173190015
Molecular FormulaC54H53SiZr
Molecular Weight821.33 g/mol
Exact Mass819.30
IUPAC Name—
SMILESCCc1ccccc1-c1cccc2[cH-]c(C(C)CC)cc12.CCc1ccccc1-c1cccc2[cH-]c(C(C)CC)cc12.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.Zr/c2*1-4-15(3)18-13-17-10-8-12-20(21(17)14-18)19-11-7-6-9-16(19)5-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*6-15H,4-5H2,1-3H3;1-7H;/q3*-1;+3
InChIKeyKSSXFLVHLVTBFN-UHFFFAOYSA-N
XLogP13.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.33
LogP ≤ 513.72
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 173190015 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 173190370
CID 173190370
CID 173189980
CID 173189980
CID 173190147
CID 173190147
CID 87866344
CID 87866344
CID 87703564
CID 87703564
CID 87866692
CID 87866692
CID 87906242
CID 87906242
CID 173190211
CID 173190211
CID 87866396
CID 87866396
CID 87702966
CID 87702966
CID 87702872
CID 87702872
CID 87866641
CID 87866641

Frequently Asked Questions

What is the IUPAC name of CID 173190015?
The IUPAC name of CID 173190015 (CID 173190015) is not available.
What is the SMILES notation for CID 173190015?
The canonical SMILES for CID 173190015 is CCc1ccccc1-c1cccc2[cH-]c(C(C)CC)cc12.CCc1ccccc1-c1cccc2[cH-]c(C(C)CC)cc12.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173190015?
The InChIKey is KSSXFLVHLVTBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23.C12H7Si.Zr/c2*1-4-15(3)18-13-17-10-8-12-20(21(17)14-18)19-11-7-6-9-16(19)5-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*6-15H,4-5H2,1-3H3;1-7H;/q3*-1;+3.
What are the key properties of CID 173190015?
CID 173190015 has a molecular weight of 821.33 g/mol, XLogP of 13.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190015 is sourced from PubChem (CID 173190015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).