About isocyanobenzene;molybdenum
isocyanobenzene;molybdenum (PubChem CID 76711828) has the molecular formula C42H30MoN6
and a molecular weight of 714.68 g/mol. Its IUPAC name is isocyanobenzene;molybdenum.
Molecular Properties
| Compound Name | isocyanobenzene;molybdenum |
|---|
| PubChem CID | 76711828 |
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| Molecular Formula | C42H30MoN6 |
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| Molecular Weight | 714.68 g/mol |
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| Exact Mass | 716.16 |
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| IUPAC Name | isocyanobenzene;molybdenum |
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| SMILES | [C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[Mo] |
|---|
| InChI | InChI=1S/6C7H5N.Mo/c6*1-8-7-5-3-2-4-6-7;/h6*2-6H; |
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| InChIKey | KQWJPOKSDVPKER-UHFFFAOYSA-N |
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| XLogP | 13.42 |
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| TPSA | 26.16 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 | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 714.68 |
| LogP ≤ 5 | 13.42 |
| 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 isocyanobenzene;molybdenum?
The IUPAC name of isocyanobenzene;molybdenum (CID 76711828) is isocyanobenzene;molybdenum.
What is the SMILES notation for isocyanobenzene;molybdenum?
The canonical SMILES for isocyanobenzene;molybdenum is [C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[Mo].
What is the InChIKey of isocyanobenzene;molybdenum?
The InChIKey is KQWJPOKSDVPKER-UHFFFAOYSA-N. The full InChI is InChI=1S/6C7H5N.Mo/c6*1-8-7-5-3-2-4-6-7;/h6*2-6H;.
What are the key properties of isocyanobenzene;molybdenum?
isocyanobenzene;molybdenum has a molecular weight of 714.68 g/mol, XLogP of 13.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanobenzene;molybdenum is sourced from PubChem (CID 76711828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).