About CID 134991705
CID 134991705 (PubChem CID 134991705) has the molecular formula C38H50Zr
and a molecular weight of 598.04 g/mol.
Molecular Properties
| Compound Name | CID 134991705 |
|---|
| PubChem CID | 134991705 |
|---|
| Molecular Formula | C38H50Zr |
|---|
| Molecular Weight | 598.04 g/mol |
|---|
| Exact Mass | 596.30 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.[Zr] |
|---|
| InChI | InChI=1S/2C19H25.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;/t2*14-,16+,19+;/m00./s1 |
|---|
| InChIKey | PNZGTWSEAWSEOI-LOTKQQECSA-N |
|---|
| XLogP | 9.93 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 598.04 |
| LogP ≤ 5 | 9.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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Frequently Asked Questions
What is the IUPAC name of CID 134991705?
The IUPAC name of CID 134991705 (CID 134991705) is not available.
What is the SMILES notation for CID 134991705?
The canonical SMILES for CID 134991705 is CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.[Zr].
What is the InChIKey of CID 134991705?
The InChIKey is PNZGTWSEAWSEOI-LOTKQQECSA-N. The full InChI is InChI=1S/2C19H25.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;/t2*14-,16+,19+;/m00./s1.
What are the key properties of CID 134991705?
CID 134991705 has a molecular weight of 598.04 g/mol, XLogP of 9.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991705 is sourced from PubChem (CID 134991705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).