About diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane
diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 164804601) has the molecular formula C27H30AuN3P2S+2
and a molecular weight of 687.54 g/mol. Its IUPAC name is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-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-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane |
|---|
| PubChem CID | 164804601 |
|---|
| Molecular Formula | C27H30AuN3P2S+2 |
|---|
| Molecular Weight | 687.54 g/mol |
|---|
| Exact Mass | 687.13 |
|---|
| IUPAC Name | diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane |
|---|
| SMILES | C#CC[N+]12CN3CN(C[PH+](C3)C1)C2.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+] |
|---|
| InChI | InChI=1S/C18H14PS.C9H15N3P.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-12-5-10-4-11(6-12)8-13(7-10)9-12;/h1-14H;1H,3-9H2;/q-1;2*+1/p+1 |
|---|
| InChIKey | SQGIGZTWVOLXCS-UHFFFAOYSA-O |
|---|
| XLogP | 3.28 |
|---|
| TPSA | 6.48 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 687.54 |
| 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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-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-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 164804601) is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-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-prop-2-ynyl-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-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane is C#CC[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-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane?
The InChIKey is SQGIGZTWVOLXCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14PS.C9H15N3P.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-12-5-10-4-11(6-12)8-13(7-10)9-12;/h1-14H;1H,3-9H2;/q-1;2*+1/p+1.
What are the key properties of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane?
diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane has a molecular weight of 687.54 g/mol, XLogP of 3.28, 4 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-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 164804601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).