C219H154Ir3N9 — CID 157430647
10-[2-[3,5-bis[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;tris(iridium(3+));10-[2-[3-[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;10-[2-[3-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide (PubChem CID 157430647) has the molecular formula C219H154Ir3N9 and a molecular weight of 3488.35 g/mol. Its IUPAC name is 10-[2-[3,5-bis[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;tris(iridium(3+));10-[2-[3-[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;10-[2-[3-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide.
| Compound Name | 10-[2-[3,5-bis[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;tris(iridium(3+));10-[2-[3-[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;10-[2-[3-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide |
|---|---|
| PubChem CID | 157430647 |
| Molecular Formula | C219H154Ir3N9 |
| Molecular Weight | 3488.35 g/mol |
| Exact Mass | 3488.12 |
| IUPAC Name | 10-[2-[3,5-bis[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;tris(iridium(3+));10-[2-[3-[2-[4-[4-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide;10-[2-[3-[2-(12H-phenanthro[10,9-b]pyridin-12-id-10-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-12H-phenanthro[9,10-b]pyridin-12-ide |
| SMILES | CCCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)CCC)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c5c(c4)c4ccccc4c4cccnc54)c3)cc2)c1.CCCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c5c(c4)c4ccccc4c4cccnc54)cc(-c4ccccc4-c4c[c-]c5c(c4)c4ccccc4c4cccnc54)c3)cc2)c1.[Ir+3].[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(c3)c3ccccc3c3cccnc43)cc(-c3ccccc3-c3c[c-]c4c(c3)c3ccccc3c3cccnc43)c2)ccc1-c1ccccn1 |
| InChI | InChI=1S/C75H52N3.C75H62N3.C69H40N3.3Ir/c1-4-38-75(2,3)55-37-41-76-72(47-55)49-31-29-48(30-32-49)56-17-5-8-20-59(56)52-42-53(60-21-9-6-18-57(60)50-33-35-68-70(45-50)64-25-13-11-23-62(64)66-27-15-39-77-73(66)68)44-54(43-52)61-22-10-7-19-58(61)51-34-36-69-71(46-51)65-26-14-12-24-63(65)67-28-16-40-78-74(67)69;1-7-39-74(3,4)58-37-42-76-71(48-58)52-31-27-50(28-32-52)60-18-9-12-21-63(60)55-44-56(64-22-13-10-19-61(64)51-29-33-53(34-30-51)72-49-59(38-43-77-72)75(5,6)40-8-2)46-57(45-55)65-23-14-11-20-62(65)54-35-36-69-70(47-54)67-25-16-15-24-66(67)68-26-17-41-78-73(68)69;1-4-18-54(51(15-1)44-28-30-45(31-29-44)67-27-11-12-36-70-67)48-39-49(55-19-5-2-16-52(55)46-32-34-63-65(42-46)59-23-9-7-21-57(59)61-25-13-37-71-68(61)63)41-50(40-48)56-20-6-3-17-53(56)47-33-35-64-66(43-47)60-24-10-8-22-58(60)62-26-14-38-72-69(62)64;;;/h5-31,33-34,37,39-47H,4,38H2,1-3H3;9-31,33,35,37-38,41-49H,7-8,39-40H2,1-6H3;1-30,32-33,36-43H;;;/q3*-3;3*+3 |
| InChIKey | YZAPOOBYJNHRQM-UHFFFAOYSA-N |
| XLogP | 58.01 |
| TPSA | 116.01 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 231 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3488.35 |
| LogP ≤ 5 | 58.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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