About (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
(9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 87537436) has the molecular formula C57H29BF24O2S
and a molecular weight of 1244.69 g/mol. Its IUPAC name is (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
Molecular Properties
| Compound Name | (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide |
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| PubChem CID | 87537436 |
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| Molecular Formula | C57H29BF24O2S |
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| Molecular Weight | 1244.69 g/mol |
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| Exact Mass | 1244.16 |
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| IUPAC Name | (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide |
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| SMILES | FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12 |
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| InChI | InChI=1S/C32H12BF24.C25H17O2S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-12H;1-17H/q-1;+1 |
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| InChIKey | PRRBCURSHOMJAH-UHFFFAOYSA-N |
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| XLogP | 17.26 |
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| TPSA | 30.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 85 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1244.69 |
| LogP ≤ 5 | 17.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 87537436) is (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is PRRBCURSHOMJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C25H17O2S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-12H;1-17H/q-1;+1.
What are the key properties of (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1244.69 g/mol, XLogP of 17.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 87537436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).