1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride
C211H200ClFN11O15P5PdSn — CID 157092758
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride
SMILESC=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.CCCC[Sn](CCCC)(CCCC)c1ccc(C2OCCO2)o1.CN=O.Cl.O=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.O=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCC(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.[2H]CF.[CH3-].[Pd].c1ccc(Cn2nc(-c3ccc(C4OCCO4)o3)c3ccccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3.C20H18N2O3.C20H16N2O.2C19H14N2O2.5C18H15P.C7H7O3.3C4H9.CH3F.CH3NO.CH3.ClH.Pd.Sn/c1-2-6-15(7-3-1)14-23-17-9-5-4-8-16(17)20(22-23)18-10-11-19(26-18)21-24-12-13-25-21;23-13-17(24)18-10-11-19(25-18)20-15-8-4-5-9-16(15)22(21-20)12-14-6-2-1-3-7-14;1-2-16-12-13-19(23-16)20-17-10-6-7-11-18(17)22(21-20)14-15-8-4-3-5-9-15;2*22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6(8-3-1)7-9-4-5-10-7;3*1-3-4-2;1-2;1-2-3;;;;/h1-11,21H,12-14H2;1-11,17,23-24H,12-13H2;2-13H,1,14H2;2*1-11,13H,12H2;5*1-15H;1-2,7H,4-5H2;3*1,3-4H2,2H3;1H3;1H3;1H3;1H;;/q;;;;;;;;;;;;;;;;-1;;;/p+1/i;;;;;;;;;;;;;;1D;;;;;
InChIKeyFMTGVGDSUMIHSJ-XUPYZAQISA-O
MW3565.44 g/mol
LogP45.24
Rot. Bonds47
About 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride
1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride (PubChem CID 157092758) has the molecular formula C211H200ClFN11O15P5PdSn and a molecular weight of 3565.44 g/mol. Its IUPAC name is 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride.
Molecular Properties
| Compound Name | 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride |
|---|---|
| PubChem CID | 157092758 |
| Molecular Formula | C211H200ClFN11O15P5PdSn |
| Molecular Weight | 3565.44 g/mol |
| Exact Mass | 3563.17 |
| IUPAC Name | 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride |
| SMILES | C=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.CCCC[Sn](CCCC)(CCCC)c1ccc(C2OCCO2)o1.CN=O.Cl.O=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.O=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCC(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.[2H]CF.[CH3-].[Pd].c1ccc(Cn2nc(-c3ccc(C4OCCO4)o3)c3ccccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C21H18N2O3.C20H18N2O3.C20H16N2O.2C19H14N2O2.5C18H15P.C7H7O3.3C4H9.CH3F.CH3NO.CH3.ClH.Pd.Sn/c1-2-6-15(7-3-1)14-23-17-9-5-4-8-16(17)20(22-23)18-10-11-19(26-18)21-24-12-13-25-21;23-13-17(24)18-10-11-19(25-18)20-15-8-4-5-9-16(15)22(21-20)12-14-6-2-1-3-7-14;1-2-16-12-13-19(23-16)20-17-10-6-7-11-18(17)22(21-20)14-15-8-4-3-5-9-15;2*22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6(8-3-1)7-9-4-5-10-7;3*1-3-4-2;1-2;1-2-3;;;;/h1-11,21H,12-14H2;1-11,17,23-24H,12-13H2;2-13H,1,14H2;2*1-11,13H,12H2;5*1-15H;1-2,7H,4-5H2;3*1,3-4H2,2H3;1H3;1H3;1H3;1H;;/q;;;;;;;;;;;;;;;;-1;;;/p+1/i;;;;;;;;;;;;;;1D;;;;; |
| InChIKey | FMTGVGDSUMIHSJ-XUPYZAQISA-O |
| XLogP | 45.24 |
| TPSA | 308.89 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 246 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3565.44 |
| LogP ≤ 5 | 45.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride?
The IUPAC name of 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride (CID 157092758) is 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride.
What is the SMILES notation for 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride?
The canonical SMILES for 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride is C=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.CCCC[Sn](CCCC)(CCCC)c1ccc(C2OCCO2)o1.CN=O.Cl.O=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.O=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCC(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.[2H]CF.[CH3-].[Pd].c1ccc(Cn2nc(-c3ccc(C4OCCO4)o3)c3ccccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride?
The InChIKey is FMTGVGDSUMIHSJ-XUPYZAQISA-O. The full InChI is InChI=1S/C21H18N2O3.C20H18N2O3.C20H16N2O.2C19H14N2O2.5C18H15P.C7H7O3.3C4H9.CH3F.CH3NO.CH3.ClH.Pd.Sn/c1-2-6-15(7-3-1)14-23-17-9-5-4-8-16(17)20(22-23)18-10-11-19(26-18)21-24-12-13-25-21;23-13-17(24)18-10-11-19(25-18)20-15-8-4-5-9-16(15)22(21-20)12-14-6-2-1-3-7-14;1-2-16-12-13-19(23-16)20-17-10-6-7-11-18(17)22(21-20)14-15-8-4-3-5-9-15;2*22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6(8-3-1)7-9-4-5-10-7;3*1-3-4-2;1-2;1-2-3;;;;/h1-11,21H,12-14H2;1-11,17,23-24H,12-13H2;2-13H,1,14H2;2*1-11,13H,12H2;5*1-15H;1-2,7H,4-5H2;3*1,3-4H2,2H3;1H3;1H3;1H3;1H;;/q;;;;;;;;;;;;;;;;-1;;;/p+1/i;;;;;;;;;;;;;;1D;;;;;.
What are the key properties of 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride?
1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride has a molecular weight of 3565.44 g/mol, XLogP of 45.24, 47 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-(1,3-dioxolan-2-yl)furan-2-yl]indazole;1-benzyl-3-(5-ethenylfuran-2-yl)indazole;bis(5-(1-benzylindazol-3-yl)furan-2-carbaldehyde);1-[5-(1-benzylindazol-3-yl)furan-2-yl]ethane-1,2-diol;carbanide;deuterio(fluoro)methane;nitrosomethane;palladium;tributyl-[5-(1,3-dioxolan-2-yl)furan-2-yl]stannane;tetrakis(triphenylphosphane);triphenylphosphanium;hydrochloride is sourced from PubChem (CID 157092758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157092758 — identifiers, structure, computed properties (public domain)
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