About CID 135046583
CID 135046583 (PubChem CID 135046583) has the molecular formula C31H45Si2Y-
and a molecular weight of 562.78 g/mol.
Molecular Properties
| Compound Name | CID 135046583 |
|---|
| PubChem CID | 135046583 |
|---|
| Molecular Formula | C31H45Si2Y- |
|---|
| Molecular Weight | 562.78 g/mol |
|---|
| Exact Mass | 562.21 |
|---|
| IUPAC Name | — |
|---|
| SMILES | C[C]1[CH][C]2[C]([CH]1)C(C)=CC=C2C.C[C]1[CH][C]2[C]([CH]1)C(C)=CC=C2C.C[Si](C)(C)[CH-][Si](C)(C)C.[Y] |
|---|
| InChI | InChI=1S/2C12H13.C7H19Si2.Y/c2*1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-8(2,3)7-9(4,5)6;/h2*4-7H,1-3H3;7H,1-6H3;/q;;-1; |
|---|
| InChIKey | BTTAEKGOWZPBKC-UHFFFAOYSA-N |
|---|
| XLogP | 9.06 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 562.78 |
| LogP ≤ 5 | 9.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze CID 135046583 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 135046583?
The IUPAC name of CID 135046583 (CID 135046583) is not available.
What is the SMILES notation for CID 135046583?
The canonical SMILES for CID 135046583 is C[C]1[CH][C]2[C]([CH]1)C(C)=CC=C2C.C[C]1[CH][C]2[C]([CH]1)C(C)=CC=C2C.C[Si](C)(C)[CH-][Si](C)(C)C.[Y].
What is the InChIKey of CID 135046583?
The InChIKey is BTTAEKGOWZPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13.C7H19Si2.Y/c2*1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-8(2,3)7-9(4,5)6;/h2*4-7H,1-3H3;7H,1-6H3;/q;;-1;.
What are the key properties of CID 135046583?
CID 135046583 has a molecular weight of 562.78 g/mol, XLogP of 9.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046583 is sourced from PubChem (CID 135046583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).