About CID 134888178
CID 134888178 (PubChem CID 134888178) has the molecular formula C34H38Zr
and a molecular weight of 537.90 g/mol.
Molecular Properties
| Compound Name | CID 134888178 |
|---|
| PubChem CID | 134888178 |
|---|
| Molecular Formula | C34H38Zr |
|---|
| Molecular Weight | 537.90 g/mol |
|---|
| Exact Mass | 536.20 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CCCC/[C-]=C(C(=[C-]/c1ccccc1)/CCCC)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2] |
|---|
| InChI | InChI=1S/C24H28.2C5H5.Zr/c1-3-5-9-19-24(22-17-12-8-13-18-22)23(16-6-4-2)20-21-14-10-7-11-15-21;2*1-2-4-5-3-1;/h7-8,10-15,17-18H,3-6,9,16H2,1-2H3;2*1-5H;/q-2;;;+2 |
|---|
| InChIKey | XARPPHHNOXHBDQ-UHFFFAOYSA-N |
|---|
| XLogP | 9.07 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 537.90 |
| LogP ≤ 5 | 9.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Analyze CID 134888178 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 134888178?
The IUPAC name of CID 134888178 (CID 134888178) is not available.
What is the SMILES notation for CID 134888178?
The canonical SMILES for CID 134888178 is CCCC/[C-]=C(C(=[C-]/c1ccccc1)/CCCC)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 134888178?
The InChIKey is XARPPHHNOXHBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28.2C5H5.Zr/c1-3-5-9-19-24(22-17-12-8-13-18-22)23(16-6-4-2)20-21-14-10-7-11-15-21;2*1-2-4-5-3-1;/h7-8,10-15,17-18H,3-6,9,16H2,1-2H3;2*1-5H;/q-2;;;+2.
What are the key properties of CID 134888178?
CID 134888178 has a molecular weight of 537.90 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134888178 is sourced from PubChem (CID 134888178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).