About 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+)
3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+) (PubChem CID 156625627) has the molecular formula C27H19BN4O2Pt
and a molecular weight of 637.37 g/mol. Its IUPAC name is 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+).
Molecular Properties
| Compound Name | 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+) |
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| PubChem CID | 156625627 |
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| Molecular Formula | C27H19BN4O2Pt |
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| Molecular Weight | 637.37 g/mol |
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| Exact Mass | 637.12 |
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| IUPAC Name | 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+) |
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| SMILES | CN1B(c2[c-]c(Oc3[c-]c(-c4cn(-c5ccccc5)nn4)ccc3)ccc2)Oc2ccccc21.[Pt+2] |
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| InChI | InChI=1S/C27H19BN4O2.Pt/c1-31-26-15-5-6-16-27(26)34-28(31)21-10-8-14-24(18-21)33-23-13-7-9-20(17-23)25-19-32(30-29-25)22-11-3-2-4-12-22;/h2-16,19H,1H3;/q-2;+2 |
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| InChIKey | JMTVKJZXSLTADY-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 52.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 637.37 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+)?
The IUPAC name of 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+) (CID 156625627) is 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+).
What is the SMILES notation for 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+)?
The canonical SMILES for 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+) is CN1B(c2[c-]c(Oc3[c-]c(-c4cn(-c5ccccc5)nn4)ccc3)ccc2)Oc2ccccc21.[Pt+2].
What is the InChIKey of 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+)?
The InChIKey is JMTVKJZXSLTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BN4O2.Pt/c1-31-26-15-5-6-16-27(26)34-28(31)21-10-8-14-24(18-21)33-23-13-7-9-20(17-23)25-19-32(30-29-25)22-11-3-2-4-12-22;/h2-16,19H,1H3;/q-2;+2.
What are the key properties of 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+)?
3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+) has a molecular weight of 637.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[3-(1-phenyltriazol-4-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,3,2-benzoxazaborole;platinum(2+) is sourced from PubChem (CID 156625627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).