CID 173246127

C40H45Cl2SiZr-3 — CID 173246127

IUPAC—
SMILESCCCCc1ccc(-c2cccc3[cH-]c(CCCC)cc23)cc1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C23H27.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-3-5-8-18-12-14-20(15-13-18)22-11-7-10-21-16-19(9-6-4-2)17-23(21)22;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h7,10-17H,3-6,8-9H2,1-2H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyQTXGHYNSOTZPNW-UHFFFAOYSA-L
MW716.02 g/mol
LogP13.12
Rot. Bonds7

About CID 173246127

CID 173246127 (PubChem CID 173246127) has the molecular formula C40H45Cl2SiZr-3 and a molecular weight of 716.02 g/mol.

Molecular Properties

Compound NameCID 173246127
PubChem CID173246127
Molecular FormulaC40H45Cl2SiZr-3
Molecular Weight716.02 g/mol
Exact Mass713.17
IUPAC Name—
SMILESCCCCc1ccc(-c2cccc3[cH-]c(CCCC)cc23)cc1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C23H27.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-3-5-8-18-12-14-20(15-13-18)22-11-7-10-21-16-19(9-6-4-2)17-23(21)22;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h7,10-17H,3-6,8-9H2,1-2H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyQTXGHYNSOTZPNW-UHFFFAOYSA-L
XLogP13.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.02
LogP ≤ 513.12
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 173246127 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 173246204
CID 173246204
CID 173246475
CID 173246475
CID 173246865
CID 173246865
CID 173246479
CID 173246479
CID 173246768
CID 173246768
CID 173246869
CID 173246869
CID 173246129
CID 173246129
CID 173246401
CID 173246401
CID 173072952
CID 173072952
CID 173192486
CID 173192486
bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
CID 87965673
bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083

Frequently Asked Questions

What is the IUPAC name of CID 173246127?
The IUPAC name of CID 173246127 (CID 173246127) is not available.
What is the SMILES notation for CID 173246127?
The canonical SMILES for CID 173246127 is CCCCc1ccc(-c2cccc3[cH-]c(CCCC)cc23)cc1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246127?
The InChIKey is QTXGHYNSOTZPNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-3-5-8-18-12-14-20(15-13-18)22-11-7-10-21-16-19(9-6-4-2)17-23(21)22;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h7,10-17H,3-6,8-9H2,1-2H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173246127?
CID 173246127 has a molecular weight of 716.02 g/mol, XLogP of 13.12, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246127 is sourced from PubChem (CID 173246127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).