1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol

C154H123F3Ir4N10O9S-6 — CID 162299135

IUPAC1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol
SMILESCC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.FC(F)(F)c1ccc(N2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.[2H]C([2H])([2H])N1c2cc[c-]c(-c3nccc4sccc34)c2Oc2c1ccc(C)c2C.[2H]C([2H])([2H])N1c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(c1-c1ccccn1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.[c-]1ccc2c(c1-c1ccccn1)Cc1ccc(-c3ccncc3)cc1-2.[c-]1ccc2c(c1-c1nccc3ccccc13)Oc1ccccc1O2
InChIInChI=1S/C30H20N.C24H14F3N2O.C23H15N2.C22H17N2OS.C21H12NO2.C18H13N2O.C11H22O2.C5H10O2.4Ir/c1-3-12-22(13-4-1)30(23-14-5-2-6-15-23)27-19-8-7-16-24(27)25-17-11-18-26(29(25)30)28-20-9-10-21-31-28;25-24(26,27)16-11-13-17(14-12-16)29-20-8-1-2-10-22(20)30-23-18(6-5-9-21(23)29)19-7-3-4-15-28-19;1-2-11-25-23(6-1)20-5-3-4-19-21-14-17(16-9-12-24-13-10-16)7-8-18(21)15-22(19)20;1-13-7-8-18-21(14(13)2)25-22-16(5-4-6-17(22)24(18)3)20-15-10-12-26-19(15)9-11-23-20;1-2-7-15-14(6-1)12-13-22-20(15)16-8-5-11-19-21(16)24-18-10-4-3-9-17(18)23-19;1-20-15-9-2-3-11-17(15)21-18-13(7-6-10-16(18)20)14-8-4-5-12-19-14;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h1-17,19-21H;1-5,7-15H;1-4,6-14H,15H2;4,6-12H,1-3H3;1-7,9-13H;2-6,8-12H,1H3;7-8,12-13H,1-6H3;3-4,6-7H,1-2H3;;;;/q6*-1;;;;;;/i;;;3D3;;1D3;;;;;;
InChIKeyMJKLGKWNGIRQRN-JMLBJSDHSA-N
MW3121.70 g/mol
LogP39.21
Rot. Bonds14

About 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol

1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol (PubChem CID 162299135) has the molecular formula C154H123F3Ir4N10O9S-6 and a molecular weight of 3121.70 g/mol. Its IUPAC name is 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol.

Molecular Properties

Compound Name1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol
PubChem CID162299135
Molecular FormulaC154H123F3Ir4N10O9S-6
Molecular Weight3121.70 g/mol
Exact Mass3122.81
IUPAC Name1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol
SMILESCC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.FC(F)(F)c1ccc(N2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.[2H]C([2H])([2H])N1c2cc[c-]c(-c3nccc4sccc34)c2Oc2c1ccc(C)c2C.[2H]C([2H])([2H])N1c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(c1-c1ccccn1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.[c-]1ccc2c(c1-c1ccccn1)Cc1ccc(-c3ccncc3)cc1-2.[c-]1ccc2c(c1-c1nccc3ccccc13)Oc1ccccc1O2
InChIInChI=1S/C30H20N.C24H14F3N2O.C23H15N2.C22H17N2OS.C21H12NO2.C18H13N2O.C11H22O2.C5H10O2.4Ir/c1-3-12-22(13-4-1)30(23-14-5-2-6-15-23)27-19-8-7-16-24(27)25-17-11-18-26(29(25)30)28-20-9-10-21-31-28;25-24(26,27)16-11-13-17(14-12-16)29-20-8-1-2-10-22(20)30-23-18(6-5-9-21(23)29)19-7-3-4-15-28-19;1-2-11-25-23(6-1)20-5-3-4-19-21-14-17(16-9-12-24-13-10-16)7-8-18(21)15-22(19)20;1-13-7-8-18-21(14(13)2)25-22-16(5-4-6-17(22)24(18)3)20-15-10-12-26-19(15)9-11-23-20;1-2-7-15-14(6-1)12-13-22-20(15)16-8-5-11-19-21(16)24-18-10-4-3-9-17(18)23-19;1-20-15-9-2-3-11-17(15)21-18-13(7-6-10-16(18)20)14-8-4-5-12-19-14;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h1-17,19-21H;1-5,7-15H;1-4,6-14H,15H2;4,6-12H,1-3H3;1-7,9-13H;2-6,8-12H,1H3;7-8,12-13H,1-6H3;3-4,6-7H,1-2H3;;;;/q6*-1;;;;;;/i;;;3D3;;1D3;;;;;;
InChIKeyMJKLGKWNGIRQRN-JMLBJSDHSA-N
XLogP39.21
TPSA227.02 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms181
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003121.70
LogP ≤ 539.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The IUPAC name of 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol (CID 162299135) is 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol.
What is the SMILES notation for 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The canonical SMILES for 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol is CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.FC(F)(F)c1ccc(N2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.[2H]C([2H])([2H])N1c2cc[c-]c(-c3nccc4sccc34)c2Oc2c1ccc(C)c2C.[2H]C([2H])([2H])N1c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(c1-c1ccccn1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.[c-]1ccc2c(c1-c1ccccn1)Cc1ccc(-c3ccncc3)cc1-2.[c-]1ccc2c(c1-c1nccc3ccccc13)Oc1ccccc1O2.
What is the InChIKey of 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The InChIKey is MJKLGKWNGIRQRN-JMLBJSDHSA-N. The full InChI is InChI=1S/C30H20N.C24H14F3N2O.C23H15N2.C22H17N2OS.C21H12NO2.C18H13N2O.C11H22O2.C5H10O2.4Ir/c1-3-12-22(13-4-1)30(23-14-5-2-6-15-23)27-19-8-7-16-24(27)25-17-11-18-26(29(25)30)28-20-9-10-21-31-28;25-24(26,27)16-11-13-17(14-12-16)29-20-8-1-2-10-22(20)30-23-18(6-5-9-21(23)29)19-7-3-4-15-28-19;1-2-11-25-23(6-1)20-5-3-4-19-21-14-17(16-9-12-24-13-10-16)7-8-18(21)15-22(19)20;1-13-7-8-18-21(14(13)2)25-22-16(5-4-6-17(22)24(18)3)20-15-10-12-26-19(15)9-11-23-20;1-2-7-15-14(6-1)12-13-22-20(15)16-8-5-11-19-21(16)24-18-10-4-3-9-17(18)23-19;1-20-15-9-2-3-11-17(15)21-18-13(7-6-10-16(18)20)14-8-4-5-12-19-14;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h1-17,19-21H;1-5,7-15H;1-4,6-14H,15H2;4,6-12H,1-3H3;1-7,9-13H;2-6,8-12H,1H3;7-8,12-13H,1-6H3;3-4,6-7H,1-2H3;;;;/q6*-1;;;;;;/i;;;3D3;;1D3;;;;;;.
What are the key properties of 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol?
1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol has a molecular weight of 3121.70 g/mol, XLogP of 39.21, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol is sourced from PubChem (CID 162299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).