CID 173016249

C68H80Cl2SiZr — CID 173016249

IUPAC—
SMILESC[Si]C.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCCC4)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C33H37.C2H6Si.2ClH.Zr/c2*1-22-13-23(2)16-28(15-22)30-11-12-31(29-17-24(3)14-25(4)18-29)33-21-27(20-32(30)33)19-26-9-7-5-6-8-10-26;1-3-2;;;/h2*11-18,20-21,26H,5-10,19H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyIBBGPJJRIIDELP-UHFFFAOYSA-L
MW1087.60 g/mol
LogP21.44
Rot. Bonds8

About CID 173016249

CID 173016249 (PubChem CID 173016249) has the molecular formula C68H80Cl2SiZr and a molecular weight of 1087.60 g/mol.

Molecular Properties

Compound NameCID 173016249
PubChem CID173016249
Molecular FormulaC68H80Cl2SiZr
Molecular Weight1087.60 g/mol
Exact Mass1084.45
IUPAC Name—
SMILESC[Si]C.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCCC4)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C33H37.C2H6Si.2ClH.Zr/c2*1-22-13-23(2)16-28(15-22)30-11-12-31(29-17-24(3)14-25(4)18-29)33-21-27(20-32(30)33)19-26-9-7-5-6-8-10-26;1-3-2;;;/h2*11-18,20-21,26H,5-10,19H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyIBBGPJJRIIDELP-UHFFFAOYSA-L
XLogP21.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.60
LogP ≤ 521.44
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 173016249 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 173016341
CID 173016341
CID 173016305
CID 173016305
CID 140555306
CID 140555306
CID 173088262
CID 173088262
CID 173016227
CID 173016227
CID 87142246
CID 87142246
CID 140555207
CID 140555207
CID 173016468
CID 173016468
bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160945298
CID 173088651
CID 173088651
CID 173087882
CID 173087882
CID 173088057
CID 173088057

Frequently Asked Questions

What is the IUPAC name of CID 173016249?
The IUPAC name of CID 173016249 (CID 173016249) is not available.
What is the SMILES notation for CID 173016249?
The canonical SMILES for CID 173016249 is C[Si]C.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCCC4)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173016249?
The InChIKey is IBBGPJJRIIDELP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H37.C2H6Si.2ClH.Zr/c2*1-22-13-23(2)16-28(15-22)30-11-12-31(29-17-24(3)14-25(4)18-29)33-21-27(20-32(30)33)19-26-9-7-5-6-8-10-26;1-3-2;;;/h2*11-18,20-21,26H,5-10,19H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173016249?
CID 173016249 has a molecular weight of 1087.60 g/mol, XLogP of 21.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016249 is sourced from PubChem (CID 173016249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).