About CID 135046412
CID 135046412 (PubChem CID 135046412) has the molecular formula C21H21Ti-
and a molecular weight of 321.27 g/mol.
Molecular Properties
| Compound Name | CID 135046412 |
|---|
| PubChem CID | 135046412 |
|---|
| Molecular Formula | C21H21Ti- |
|---|
| Molecular Weight | 321.27 g/mol |
|---|
| Exact Mass | 321.11 |
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| IUPAC Name | — |
|---|
| SMILES | [CH2][CH2].[CH3-].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Ti] |
|---|
| InChI | InChI=1S/2C9H7.C2H4.CH3.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;1-2;;/h2*1-7H;1-2H2;1H3;/q;;;-1; |
|---|
| InChIKey | IZVMWGQSWKDXEP-UHFFFAOYSA-N |
|---|
| XLogP | 4.88 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 321.27 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 135046412?
The IUPAC name of CID 135046412 (CID 135046412) is not available.
What is the SMILES notation for CID 135046412?
The canonical SMILES for CID 135046412 is [CH2][CH2].[CH3-].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Ti].
What is the InChIKey of CID 135046412?
The InChIKey is IZVMWGQSWKDXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.C2H4.CH3.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;1-2;;/h2*1-7H;1-2H2;1H3;/q;;;-1;.
What are the key properties of CID 135046412?
CID 135046412 has a molecular weight of 321.27 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046412 is sourced from PubChem (CID 135046412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).