2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine

C169H147Ir4N14O6-5 — CID 162263734

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162263734) has the molecular formula C169H147Ir4N14O6-5 and a molecular weight of 3242.01 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 162263734
• Molecular Formula: C169H147Ir4N14O6-5
• Molecular Weight: 3242.01 g/mol
• Exact Mass: 3243.04
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C21c2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]21.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(C(C)C)cc4)ccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C49H48N4O.C26H21N2O.C21H22N.2C17H11N2O.C12H10N.2C11H8N.C5H8O2.4Ir/c1-29(2)33-19-15-20-34(30(3)4)44(33)50-24-26-52-47(50)36-17-9-12-21-40(36)49(52)41-22-13-10-18-37(41)48-51(25-27-53(48)49)45-38(31(5)6)28-39-35-16-11-14-23-42(35)54-46(39)43(45)32(7)8;1-16(2)18-8-10-19(11-9-18)20-13-14-27-24(15-20)23-6-4-5-21-22-12-7-17(3)28-26(22)29-25(21)23;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;2*1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;/h9-32H,1-8H3;4-5,7-16H,1-3H3;5-9,11-12,14H,10H2,1-4H3;2*2-5,7-10H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;3,6H,1-2H3;;;;/q+2;7*-1;;;;;/i;;;;;1D3
• InChIKey: UOMYLYFPDBQXDR-AFKBBFOWSA-N
• XLogP: 41.24
• TPSA: 236.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3242.01
LogP ≤ 5	41.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine (CID 162263734) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine is CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C21c2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]21.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(C(C)C)cc4)ccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is UOMYLYFPDBQXDR-AFKBBFOWSA-N. The full InChI is InChI=1S/C49H48N4O.C26H21N2O.C21H22N.2C17H11N2O.C12H10N.2C11H8N.C5H8O2.4Ir/c1-29(2)33-19-15-20-34(30(3)4)44(33)50-24-26-52-47(50)36-17-9-12-21-40(36)49(52)41-22-13-10-18-37(41)48-51(25-27-53(48)49)45-38(31(5)6)28-39-35-16-11-14-23-42(35)54-46(39)43(45)32(7)8;1-16(2)18-8-10-19(11-9-18)20-13-14-27-24(15-20)23-6-4-5-21-22-12-7-17(3)28-26(22)29-25(21)23;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;2*1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;/h9-32H,1-8H3;4-5,7-16H,1-3H3;5-9,11-12,14H,10H2,1-4H3;2*2-5,7-10H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;3,6H,1-2H3;;;;/q+2;7*-1;;;;;/i;;;;;1D3;;;;;;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 3242.01 g/mol, XLogP of 41.24, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162263734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).