About bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate
bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate (PubChem CID 158176624) has the molecular formula C64H56F4Ir2N10O4S2-6
and a molecular weight of 1553.78 g/mol. Its IUPAC name is bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate.
Molecular Properties
| Compound Name | bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate |
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| PubChem CID | 158176624 |
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| Molecular Formula | C64H56F4Ir2N10O4S2-6 |
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| Molecular Weight | 1553.78 g/mol |
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| Exact Mass | 1554.32 |
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| IUPAC Name | bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate |
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| SMILES | CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.[Ir].[Ir].[N-]=C=S.[N-]=C=S |
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| InChI | InChI=1S/2C13H10NO2.2C9H5F2N2.2C9H13N.2CNS.2Ir/c2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;2*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;2*1-9(2,3)8-4-6-10-7-5-8;2*2-1-3;;/h2*2-5,7-9H,1H3;2*1-2,4-6H;2*4-7H,1-3H3;;;;/q4*-1;;;2*-1;; |
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| InChIKey | KBBREWJCFGQMDX-UHFFFAOYSA-N |
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| XLogP | 14.64 |
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| TPSA | 184.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 86 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1553.78 |
| LogP ≤ 5 | 14.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate?
The IUPAC name of bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate (CID 158176624) is bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate.
What is the SMILES notation for bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate?
The canonical SMILES for bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate is CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.[Ir].[Ir].[N-]=C=S.[N-]=C=S.
What is the InChIKey of bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate?
The InChIKey is KBBREWJCFGQMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10NO2.2C9H5F2N2.2C9H13N.2CNS.2Ir/c2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;2*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;2*1-9(2,3)8-4-6-10-7-5-8;2*2-1-3;;/h2*2-5,7-9H,1H3;2*1-2,4-6H;2*4-7H,1-3H3;;;;/q4*-1;;;2*-1;;.
What are the key properties of bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate?
bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate has a molecular weight of 1553.78 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylpyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);diisothiocyanate is sourced from PubChem (CID 158176624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).