About dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate
dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate (PubChem CID 139179269) has the molecular formula C50H32F6IrN4OPS2
and a molecular weight of 1106.15 g/mol. Its IUPAC name is dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate.
Molecular Properties
| Compound Name | dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate |
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| PubChem CID | 139179269 |
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| Molecular Formula | C50H32F6IrN4OPS2 |
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| Molecular Weight | 1106.15 g/mol |
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| Exact Mass | 1106.13 |
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| IUPAC Name | dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate |
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| SMILES | FC(F)(F)c1c[c-]c(-c2ncnc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2ncnc3ccccc23)cc1.O.S=P([S-])(c1cccc2ccccc12)c1cccc2ccccc12.[Ir+3] |
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| InChI | InChI=1S/C20H15PS2.2C15H8F3N2.Ir.H2O/c22-21(23,19-13-5-9-15-7-1-3-11-17(15)19)20-14-6-10-16-8-2-4-12-18(16)20;2*16-15(17,18)11-7-5-10(6-8-11)14-12-3-1-2-4-13(12)19-9-20-14;;/h1-14H,(H,22,23);2*1-5,7-9H;;1H2/q;2*-1;+3;/p-1 |
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| InChIKey | YYDLRVDCCHUREX-UHFFFAOYSA-M |
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| XLogP | 12.29 |
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| TPSA | 83.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1106.15 |
| LogP ≤ 5 | 12.29 |
| 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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate?
The IUPAC name of dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate (CID 139179269) is dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate.
What is the SMILES notation for dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate?
The canonical SMILES for dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate is FC(F)(F)c1c[c-]c(-c2ncnc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2ncnc3ccccc23)cc1.O.S=P([S-])(c1cccc2ccccc12)c1cccc2ccccc12.[Ir+3].
What is the InChIKey of dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate?
The InChIKey is YYDLRVDCCHUREX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15PS2.2C15H8F3N2.Ir.H2O/c22-21(23,19-13-5-9-15-7-1-3-11-17(15)19)20-14-6-10-16-8-2-4-12-18(16)20;2*16-15(17,18)11-7-5-10(6-8-11)14-12-3-1-2-4-13(12)19-9-20-14;;/h1-14H,(H,22,23);2*1-5,7-9H;;1H2/q;2*-1;+3;/p-1.
What are the key properties of dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate?
dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate has a molecular weight of 1106.15 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate is sourced from PubChem (CID 139179269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).