6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C117H100F7Ir4N12O6-5 — CID 159745835

IUPAC6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CCc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1C.Cc1cc(C)c2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.Cc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C25H19N2.C24H17N2.C23H15N2.C22H9F4N2.C8H4F3N4.3C5H12O2.4Ir/c1-3-17-13-14-20-19-11-7-8-12-21(19)24-25(23(20)16(17)2)27-22(15-26-24)18-9-5-4-6-10-18;1-15-12-16(2)22-18-10-6-7-11-19(18)23-24(20(22)13-15)26-21(14-25-23)17-8-4-3-5-9-17;1-15-11-12-18-17-9-5-6-10-19(17)22-23(20(18)13-15)25-21(14-24-22)16-7-3-2-4-8-16;23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;3*1-4(6)3-5(2)7;;;;/h4-11,13-15H,3H2,1-2H3;3-10,12-14H,1-2H3;2-9,11-14H,1H3;1-8,10H;1-4H;3*4-7H,3H2,1-2H3;;;;/q5*-1;;;;;;;
InChIKeyGWSLYKYTIQZPRD-UHFFFAOYSA-N
MW2672.02 g/mol
LogP25.88
Rot. Bonds12

About 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159745835) has the molecular formula C117H100F7Ir4N12O6-5 and a molecular weight of 2672.02 g/mol. Its IUPAC name is 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID159745835
Molecular FormulaC117H100F7Ir4N12O6-5
Molecular Weight2672.02 g/mol
Exact Mass2673.63
IUPAC Name6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CCc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1C.Cc1cc(C)c2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.Cc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C25H19N2.C24H17N2.C23H15N2.C22H9F4N2.C8H4F3N4.3C5H12O2.4Ir/c1-3-17-13-14-20-19-11-7-8-12-21(19)24-25(23(20)16(17)2)27-22(15-26-24)18-9-5-4-6-10-18;1-15-12-16(2)22-18-10-6-7-11-19(18)23-24(20(22)13-15)26-21(14-25-23)17-8-4-3-5-9-17;1-15-11-12-18-17-9-5-6-10-19(17)22-23(20(18)13-15)25-21(14-24-22)16-7-3-2-4-8-16;23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;3*1-4(6)3-5(2)7;;;;/h4-11,13-15H,3H2,1-2H3;3-10,12-14H,1-2H3;2-9,11-14H,1H3;1-8,10H;1-4H;3*4-7H,3H2,1-2H3;;;;/q5*-1;;;;;;;
InChIKeyGWSLYKYTIQZPRD-UHFFFAOYSA-N
XLogP25.88
TPSA277.27 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms146
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002672.02
LogP ≤ 525.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 159745835) is 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CCc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1C.Cc1cc(C)c2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.Cc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is GWSLYKYTIQZPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2.C24H17N2.C23H15N2.C22H9F4N2.C8H4F3N4.3C5H12O2.4Ir/c1-3-17-13-14-20-19-11-7-8-12-21(19)24-25(23(20)16(17)2)27-22(15-26-24)18-9-5-4-6-10-18;1-15-12-16(2)22-18-10-6-7-11-19(18)23-24(20(22)13-15)26-21(14-25-23)17-8-4-3-5-9-17;1-15-11-12-18-17-9-5-6-10-19(17)22-23(20(18)13-15)25-21(14-24-22)16-7-3-2-4-8-16;23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;3*1-4(6)3-5(2)7;;;;/h4-11,13-15H,3H2,1-2H3;3-10,12-14H,1-2H3;2-9,11-14H,1H3;1-8,10H;1-4H;3*4-7H,3H2,1-2H3;;;;/q5*-1;;;;;;;.
What are the key properties of 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2672.02 g/mol, XLogP of 25.88, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 159745835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).