4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))

C262H272Ir3N9O3 — CID 158216515

About 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))

4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+)) (PubChem CID 158216515) has the molecular formula C262H272Ir3N9O3 and a molecular weight of 4204.97 g/mol. Its IUPAC name is 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+)).

Molecular Properties

• Compound Name: 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))
• PubChem CID: 158216515
• Molecular Formula: C262H272Ir3N9O3
• Molecular Weight: 4204.97 g/mol
• Exact Mass: 4204.24
• IUPAC Name: 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C2([2H])C(C)(C)CCCC2(C)C)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C2([2H])CC(C)(C)CC(C)(C)C2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C2([2H])CCC(CC(C)C)(CC(C)C)CC2)cc1C.[2H]C([2H])(c1ccnc(-c2[c-]cc(C)c(-c3ccc(-c4ccc(C)cc4)cc3)c2)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc(C)c(-c3ccc(-c4ccc(C)cc4)cc3)c2)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc(C)c(-c3ccc(-c4ccc(C)cc4)cc3)c2)c1)C(C)(C)C.[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/C43H46NO.2C39H38NO.3C30H30N.3C17H20N.3Ir/c1-27(2)24-43(25-28(3)4)20-18-31(19-21-43)33-15-16-34(29(5)22-33)39-23-40(44-26-30(39)6)38-13-9-12-36-37-17-14-32-10-7-8-11-35(32)41(37)45-42(36)38;1-24-21-27(37-38(3,4)19-10-20-39(37,5)6)16-17-28(24)33-22-34(40-23-25(33)2)32-14-9-13-30-31-18-15-26-11-7-8-12-29(26)35(31)41-36(30)32;1-24-18-27(28-20-38(3,4)23-39(5,6)21-28)15-16-29(24)34-19-35(40-22-25(34)2)33-13-9-12-31-32-17-14-26-10-7-8-11-30(26)36(32)41-37(31)33;3*1-21-6-9-24(10-7-21)25-12-14-26(15-13-25)28-19-27(11-8-22(28)2)29-18-23(16-17-31-29)20-30(3,4)5;3*1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;;;/h7-12,14-17,22-23,26-28,31H,18-21,24-25H2,1-6H3;7-9,11-13,15-18,21-23,37H,10,19-20H2,1-6H3;7-12,14-19,22,28H,20-21,23H2,1-6H3;3*6-10,12-19H,20H2,1-5H3;3*5-8,10,12H,11H2,1-4H3;;;/q9*-1;3*+3/i6D3,31D;2D3,37D;2D3,28D;3*20D2;3*1D3,11D2
• InChIKey: RPAYOEDXVSUZHA-ZWJLHJNMSA-N
• XLogP: 72.63
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 277
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4204.97
LogP ≤ 5	72.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))?

The IUPAC name of 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+)) (CID 158216515) is 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+)).

What is the SMILES notation for 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))?

The canonical SMILES for 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+)) is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C2([2H])C(C)(C)CCCC2(C)C)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C2([2H])CC(C)(C)CC(C)(C)C2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C2([2H])CCC(CC(C)C)(CC(C)C)CC2)cc1C.[2H]C([2H])(c1ccnc(-c2[c-]cc(C)c(-c3ccc(-c4ccc(C)cc4)cc3)c2)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc(C)c(-c3ccc(-c4ccc(C)cc4)cc3)c2)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc(C)c(-c3ccc(-c4ccc(C)cc4)cc3)c2)c1)C(C)(C)C.[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))?

The InChIKey is RPAYOEDXVSUZHA-ZWJLHJNMSA-N. The full InChI is InChI=1S/C43H46NO.2C39H38NO.3C30H30N.3C17H20N.3Ir/c1-27(2)24-43(25-28(3)4)20-18-31(19-21-43)33-15-16-34(29(5)22-33)39-23-40(44-26-30(39)6)38-13-9-12-36-37-17-14-32-10-7-8-11-35(32)41(37)45-42(36)38;1-24-21-27(37-38(3,4)19-10-20-39(37,5)6)16-17-28(24)33-22-34(40-23-25(33)2)32-14-9-13-30-31-18-15-26-11-7-8-12-29(26)35(31)41-36(30)32;1-24-18-27(28-20-38(3,4)23-39(5,6)21-28)15-16-29(24)34-19-35(40-22-25(34)2)33-13-9-12-31-32-17-14-26-10-7-8-11-30(26)36(32)41-37(31)33;3*1-21-6-9-24(10-7-21)25-12-14-26(15-13-25)28-19-27(11-8-22(28)2)29-18-23(16-17-31-29)20-30(3,4)5;3*1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;;;/h7-12,14-17,22-23,26-28,31H,18-21,24-25H2,1-6H3;7-9,11-13,15-18,21-23,37H,10,19-20H2,1-6H3;7-12,14-19,22,28H,20-21,23H2,1-6H3;3*6-10,12-19H,20H2,1-5H3;3*5-8,10,12H,11H2,1-4H3;;;/q9*-1;3*+3/i6D3,31D;2D3,37D;2D3,28D;3*20D2;3*1D3,11D2;;;.

What are the key properties of 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+))?

4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+)) has a molecular weight of 4204.97 g/mol, XLogP of 72.63, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-deuterio-4,4-bis(2-methylpropyl)cyclohexyl]-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-methylphenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;tris(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-methyl-3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);tris(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);tris(iridium(3+)) is sourced from PubChem (CID 158216515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).