About diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane
diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 155717688) has the molecular formula C25H30AuN3P2S+2
and a molecular weight of 663.52 g/mol. Its IUPAC name is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane.
Molecular Properties
| Compound Name | diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane |
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| PubChem CID | 155717688 |
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| Molecular Formula | C25H30AuN3P2S+2 |
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| Molecular Weight | 663.52 g/mol |
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| Exact Mass | 663.13 |
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| IUPAC Name | diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane |
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| SMILES | C[N+]12CN3CN(C[PH+](C3)C1)C2.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+] |
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| InChI | InChI=1S/C18H14PS.C7H15N3P.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-8-2-9(4-10)6-11(5-8)7-10;/h1-14H;2-7H2,1H3;/q-1;2*+1/p+1 |
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| InChIKey | PLOXLYMZFCNZQZ-UHFFFAOYSA-O |
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| XLogP | 3.28 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 663.52 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 155717688) is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane is C[N+]12CN3CN(C[PH+](C3)C1)C2.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+].
What is the InChIKey of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane?
The InChIKey is PLOXLYMZFCNZQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14PS.C7H15N3P.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-8-2-9(4-10)6-11(5-8)7-10;/h1-14H;2-7H2,1H3;/q-1;2*+1/p+1.
What are the key properties of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane?
diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane has a molecular weight of 663.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 155717688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).