C254H270Ir2N10-4 — CID 158294304
2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-methyl-3,5-bis[4-methyl-3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-[3-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);bis(iridium) (PubChem CID 158294304) has the molecular formula C254H270Ir2N10-4 and a molecular weight of 3847.46 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-methyl-3,5-bis[4-methyl-3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-[3-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);bis(iridium).
| Compound Name | 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-methyl-3,5-bis[4-methyl-3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-[3-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);bis(iridium) |
|---|---|
| PubChem CID | 158294304 |
| Molecular Formula | C254H270Ir2N10-4 |
| Molecular Weight | 3847.46 g/mol |
| Exact Mass | 3846.07 |
| IUPAC Name | 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-methyl-3,5-bis[4-methyl-3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-[3-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);bis(iridium) |
| SMILES | CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.Cc1c(-c2cc(-c3ccc(C(C)(C)CC(C)(C)C)cc3)c(C)c(-c3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc(-c2cc[c-]c(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)cn3)c2)cc1-c1cc(-c2ccc(C(C)(C)CC(C)(C)C)cc2)c(C)c(-c2ccc(C(C)(C)CC(C)(C)C)cc2)c1.Cc1c(-c2ccc(C(C)(C)C)cc2)cc(-c2cc[c-]c(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)cn3)c2)cc1-c1ccc(C(C)(C)C)cc1.[Ir].[Ir] |
| InChI | InChI=1S/C111H131N4.C61H63N4.2C41H38N.2Ir/c1-71-92(74-33-50-88(51-34-74)108(22,23)67-102(4,5)6)62-84(63-93(71)75-35-52-89(53-36-75)109(24,25)68-103(7,8)9)96-60-83(61-97(73(96)3)85-64-94(76-37-54-90(55-38-76)110(26,27)69-104(10,11)12)72(2)95(65-85)77-39-56-91(57-40-77)111(28,29)70-105(13,14)15)80-31-30-32-81(59-80)98-58-45-82(66-112-98)101-114-99(78-41-46-86(47-42-78)106(16,17)18)113-100(115-101)79-43-48-87(49-44-79)107(19,20)21;1-39-52(40-17-26-48(27-18-40)58(2,3)4)36-47(37-53(39)41-19-28-49(29-20-41)59(5,6)7)44-15-14-16-45(35-44)54-34-25-46(38-62-54)57-64-55(42-21-30-50(31-22-42)60(8,9)10)63-56(65-57)43-23-32-51(33-24-43)61(11,12)13;2*1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;;/h30-31,33-66H,67-70H2,1-29H3;14-15,17-38H,1-13H3;2*7-11,13-27H,1-6H3;;/q4*-1;; |
| InChIKey | YRPBJUULAQYXCA-UHFFFAOYSA-N |
| XLogP | 70.60 |
| TPSA | 128.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 266 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3847.46 |
| LogP ≤ 5 | 70.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |