2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+)
C127H94BF14Ir7N15Pt-8 — CID 159993350
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+)
SMILESC/N=C(/c1[c-]c(B(c2[c-]c(/C(=N/C)c3ccccc3)ccc2)c2ccc(-c3ccccc3)cc2)ccc1)c1ccccc1.CN(C)c1ccc(-c2[c-]cc(F)cc2F)nc1.CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cccnc1-c1[c-]cc(F)cc1F.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[C-]#[N+]c1cc[c-]c(-c2cc(N(C)C)ccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2]
InChIInChI=1S/C40H31BN2.C14H10F2N3.C14H12N3.C13H6F6N.C13H11F2N2.C12H8F2N.C11H6F2N.C10H10N2.7Ir.Pt/c1-42-39(32-16-8-4-9-17-32)34-20-12-22-37(28-34)41(36-26-24-31(25-27-36)30-14-6-3-7-15-30)38-23-13-21-35(29-38)40(43-2)33-18-10-5-11-19-33;1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;1-15-12-6-4-5-11(9-12)14-10-13(17(2)3)7-8-16-14;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-17(2)10-4-6-13(16-8-10)11-5-3-9(14)7-12(11)15;1-8-3-2-6-15-12(8)10-5-4-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;;;/h3-27H,1-2H3;5-8H,2-3H3;4,6-10H,2-3H3;1-5,7H;3-4,6-8H,1-2H3;2-4,6-7H,1H3;1-4,6-7H;2-5,7-9H,1H3;;;;;;;;/q-2;6*-1;-2;;;;;;;;+2/b42-39+,43-40+;;;;;;;;;;;;;;;
InChIKeyZCWNCGYHTKUIAT-XKQZGIQWSA-N
MW3647.63 g/mol
LogP28.26
Rot. Bonds18
About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+)
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+) (PubChem CID 159993350) has the molecular formula C127H94BF14Ir7N15Pt-8 and a molecular weight of 3647.63 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+).
Molecular Properties
| Compound Name | 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+) |
|---|---|
| PubChem CID | 159993350 |
| Molecular Formula | C127H94BF14Ir7N15Pt-8 |
| Molecular Weight | 3647.63 g/mol |
| Exact Mass | 3651.48 |
| IUPAC Name | 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+) |
| SMILES | C/N=C(/c1[c-]c(B(c2[c-]c(/C(=N/C)c3ccccc3)ccc2)c2ccc(-c3ccccc3)cc2)ccc1)c1ccccc1.CN(C)c1ccc(-c2[c-]cc(F)cc2F)nc1.CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cccnc1-c1[c-]cc(F)cc1F.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[C-]#[N+]c1cc[c-]c(-c2cc(N(C)C)ccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2] |
| InChI | InChI=1S/C40H31BN2.C14H10F2N3.C14H12N3.C13H6F6N.C13H11F2N2.C12H8F2N.C11H6F2N.C10H10N2.7Ir.Pt/c1-42-39(32-16-8-4-9-17-32)34-20-12-22-37(28-34)41(36-26-24-31(25-27-36)30-14-6-3-7-15-30)38-23-13-21-35(29-38)40(43-2)33-18-10-5-11-19-33;1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;1-15-12-6-4-5-11(9-12)14-10-13(17(2)3)7-8-16-14;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-17(2)10-4-6-13(16-8-10)11-5-3-9(14)7-12(11)15;1-8-3-2-6-15-12(8)10-5-4-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;;;/h3-27H,1-2H3;5-8H,2-3H3;4,6-10H,2-3H3;1-5,7H;3-4,6-8H,1-2H3;2-4,6-7H,1H3;1-4,6-7H;2-5,7-9H,1H3;;;;;;;;/q-2;6*-1;-2;;;;;;;;+2/b42-39+,43-40+;;;;;;;;;;;;;;; |
| InChIKey | ZCWNCGYHTKUIAT-XKQZGIQWSA-N |
| XLogP | 28.26 |
| TPSA | 126.98 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 165 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3647.63 |
| LogP ≤ 5 | 28.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+)?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+) (CID 159993350) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+).
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+)?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+) is C/N=C(/c1[c-]c(B(c2[c-]c(/C(=N/C)c3ccccc3)ccc2)c2ccc(-c3ccccc3)cc2)ccc1)c1ccccc1.CN(C)c1ccc(-c2[c-]cc(F)cc2F)nc1.CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cccnc1-c1[c-]cc(F)cc1F.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[C-]#[N+]c1cc[c-]c(-c2cc(N(C)C)ccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+)?
The InChIKey is ZCWNCGYHTKUIAT-XKQZGIQWSA-N. The full InChI is InChI=1S/C40H31BN2.C14H10F2N3.C14H12N3.C13H6F6N.C13H11F2N2.C12H8F2N.C11H6F2N.C10H10N2.7Ir.Pt/c1-42-39(32-16-8-4-9-17-32)34-20-12-22-37(28-34)41(36-26-24-31(25-27-36)30-14-6-3-7-15-30)38-23-13-21-35(29-38)40(43-2)33-18-10-5-11-19-33;1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;1-15-12-6-4-5-11(9-12)14-10-13(17(2)3)7-8-16-14;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-17(2)10-4-6-13(16-8-10)11-5-3-9(14)7-12(11)15;1-8-3-2-6-15-12(8)10-5-4-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;;;/h3-27H,1-2H3;5-8H,2-3H3;4,6-10H,2-3H3;1-5,7H;3-4,6-8H,1-2H3;2-4,6-7H,1H3;1-4,6-7H;2-5,7-9H,1H3;;;;;;;;/q-2;6*-1;-2;;;;;;;;+2/b42-39+,43-40+;;;;;;;;;;;;;;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+)?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+) has a molecular weight of 3647.63 g/mol, XLogP of 28.26, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)benzene-2-id-1-yl]-(4-phenylphenyl)boranyl]benzene-2-id-1-yl]-1-phenylmethanimine;1-methyl-3-phenyl-2H-imidazol-2-ide;platinum(2+) is sourced from PubChem (CID 159993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159993350 — identifiers, structure, computed properties (public domain)
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