About CID 11762502
CID 11762502 (PubChem CID 11762502) has the molecular formula C20H19BF4MoO2+
and a molecular weight of 474.11 g/mol.
Molecular Properties
| Compound Name | CID 11762502 |
|---|
| PubChem CID | 11762502 |
|---|
| Molecular Formula | C20H19BF4MoO2+ |
|---|
| Molecular Weight | 474.11 g/mol |
|---|
| Exact Mass | 476.05 |
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| IUPAC Name | — |
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| SMILES | C1=CC2(C=C1)CCCC2.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+2] |
|---|
| InChI | InChI=1S/C9H12.C9H7.2CO.BF4.Mo/c1-2-6-9(5-1)7-3-4-8-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2;2-1(3,4)5;/h1-2,5-6H,3-4,7-8H2;1-7H;;;;/q;;;;-1;+2 |
|---|
| InChIKey | ZUZVRTURKLHBBH-UHFFFAOYSA-N |
|---|
| XLogP | 5.78 |
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| TPSA | 39.80 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 | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 474.11 |
| LogP ≤ 5 | 5.78 |
| 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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 11762502?
The IUPAC name of CID 11762502 (CID 11762502) is not available.
What is the SMILES notation for CID 11762502?
The canonical SMILES for CID 11762502 is C1=CC2(C=C1)CCCC2.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+2].
What is the InChIKey of CID 11762502?
The InChIKey is ZUZVRTURKLHBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C9H7.2CO.BF4.Mo/c1-2-6-9(5-1)7-3-4-8-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2;2-1(3,4)5;/h1-2,5-6H,3-4,7-8H2;1-7H;;;;/q;;;;-1;+2.
What are the key properties of CID 11762502?
CID 11762502 has a molecular weight of 474.11 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11762502 is sourced from PubChem (CID 11762502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).