3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol

C113H109Ir3N11O2-4 — CID 158792087

IUPAC3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CCc1nnc(-c2ccncn2)[n-]1.Cc1[c-]c(-c2nc3cc4cc5cc(C)c(C)cc5cc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3cc4cc5ccccc5cc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3cc4ccccc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C34H29N2.C32H25N2.C28H23N2.C11H24O2.C8H8N5.3Ir/c1-19-7-20(2)10-29(9-19)33-34(30-11-21(3)8-22(4)12-30)36-32-18-28-16-26-14-24(6)23(5)13-25(26)15-27(28)17-31(32)35-33;1-19-9-20(2)12-27(11-19)31-32(28-13-21(3)10-22(4)14-28)34-30-18-26-16-24-8-6-5-7-23(24)15-25(26)17-29(30)33-31;1-17-9-18(2)12-23(11-17)27-28(24-13-19(3)10-20(4)14-24)30-26-16-22-8-6-5-7-21(22)15-25(26)29-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-7-11-8(13-12-7)6-3-4-9-5-10-6;;;/h7-11,13-18H,1-6H3;5-13,15-18H,1-4H3;5-13,15-16H,1-4H3;8-9,12-13H,7H2,1-6H3;3-5H,2H2,1H3;;;/q3*-1;;-1;;;
InChIKeyQENRNQRTLMQSTK-UHFFFAOYSA-N
MW2229.84 g/mol
LogP27.01
Rot. Bonds10

About 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol

3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 158792087) has the molecular formula C113H109Ir3N11O2-4 and a molecular weight of 2229.84 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID158792087
Molecular FormulaC113H109Ir3N11O2-4
Molecular Weight2229.84 g/mol
Exact Mass2230.77
IUPAC Name3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CCc1nnc(-c2ccncn2)[n-]1.Cc1[c-]c(-c2nc3cc4cc5cc(C)c(C)cc5cc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3cc4cc5ccccc5cc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3cc4ccccc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C34H29N2.C32H25N2.C28H23N2.C11H24O2.C8H8N5.3Ir/c1-19-7-20(2)10-29(9-19)33-34(30-11-21(3)8-22(4)12-30)36-32-18-28-16-26-14-24(6)23(5)13-25(26)15-27(28)17-31(32)35-33;1-19-9-20(2)12-27(11-19)31-32(28-13-21(3)10-22(4)14-28)34-30-18-26-16-24-8-6-5-7-23(24)15-25(26)17-29(30)33-31;1-17-9-18(2)12-23(11-17)27-28(24-13-19(3)10-20(4)14-24)30-26-16-22-8-6-5-7-21(22)15-25(26)29-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-7-11-8(13-12-7)6-3-4-9-5-10-6;;;/h7-11,13-18H,1-6H3;5-13,15-18H,1-4H3;5-13,15-16H,1-4H3;8-9,12-13H,7H2,1-6H3;3-5H,2H2,1H3;;;/q3*-1;;-1;;;
InChIKeyQENRNQRTLMQSTK-UHFFFAOYSA-N
XLogP27.01
TPSA183.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002229.84
LogP ≤ 527.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol with MolForge

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Related Compounds

tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157283311
CID 159478522
CID 159478522
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
3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;6-[6-[5-fluoro-6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;7-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;[(3S)-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 160010204
2-[3,5-Bis(2-methylpropyl)benzene-6-id-1-yl]-3-methylquinoxaline;2-(3,5-dimethylbenzene-6-id-1-yl)-3-ethylquinoxaline;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(2-methylpropyl)quinoxaline;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-methylquinoxaline);2,6-dimethylheptane-3,5-diol;pentakis(iridium);bis(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160258585
4-tert-butyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(dimethyl(phenyl)phosphanium);iridium;iridium(3+);bis(2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine);bis(methyl(diphenyl)phosphanium);3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(osmium(2+));pentane-2,4-diol;2-phenylpyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 160332094
7,10-ditert-butyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(iridium);pentane-2,4-diol;bis(3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide);2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 160372148
CID 160548371
CID 160548371
2-(3-Tert-butylpyrazol-1-id-5-yl)pyridine;2-(4-tert-butylpyrrol-1-id-2-yl)pyridine;4-(2,6-dimethylphenyl)-2-phenylpyridine;4-(2,3-dimethylphenyl)-6-phenylpyrimidine;4-(2,4-dimethylphenyl)-6-phenylpyrimidine;4-(2,5-dimethylphenyl)-6-phenylpyrimidine;tetrakis(iridium);pentane-2,4-diol;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160872820
CID 161080774
CID 161080774
2-(5-Tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;pentakis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161182132
CID 161531546
CID 161531546

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol (CID 158792087) is 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CCc1nnc(-c2ccncn2)[n-]1.Cc1[c-]c(-c2nc3cc4cc5cc(C)c(C)cc5cc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3cc4cc5ccccc5cc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3cc4ccccc4cc3nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is QENRNQRTLMQSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N2.C32H25N2.C28H23N2.C11H24O2.C8H8N5.3Ir/c1-19-7-20(2)10-29(9-19)33-34(30-11-21(3)8-22(4)12-30)36-32-18-28-16-26-14-24(6)23(5)13-25(26)15-27(28)17-31(32)35-33;1-19-9-20(2)12-27(11-19)31-32(28-13-21(3)10-22(4)14-28)34-30-18-26-16-24-8-6-5-7-23(24)15-25(26)17-29(30)33-31;1-17-9-18(2)12-23(11-17)27-28(24-13-19(3)10-20(4)14-24)30-26-16-22-8-6-5-7-21(22)15-25(26)29-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-7-11-8(13-12-7)6-3-4-9-5-10-6;;;/h7-11,13-18H,1-6H3;5-13,15-18H,1-4H3;5-13,15-16H,1-4H3;8-9,12-13H,7H2,1-6H3;3-5H,2H2,1H3;;;/q3*-1;;-1;;;.
What are the key properties of 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol?
3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 2229.84 g/mol, XLogP of 27.01, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)benzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-8,9-dimethylnaphtho[2,3-g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;4-(5-ethyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyrimidine;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 158792087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).