C196H176Ir3N10O2-6 — CID 158047181
4-(2,6-dimethylphenyl)-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;4-[2,6-di(propan-2-yl)phenyl]-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;2-[3-(3-hexoxyphenyl)benzene-6-id-1-yl]quinoline;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]quinazoline;3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]phenanthro[9,10-c]pyridine;2-[3-[3-(5-phenylpentoxy)phenyl]benzene-6-id-1-yl]quinazoline (PubChem CID 158047181) has the molecular formula C196H176Ir3N10O2-6 and a molecular weight of 3280.28 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;4-[2,6-di(propan-2-yl)phenyl]-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;2-[3-(3-hexoxyphenyl)benzene-6-id-1-yl]quinoline;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]quinazoline;3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]phenanthro[9,10-c]pyridine;2-[3-[3-(5-phenylpentoxy)phenyl]benzene-6-id-1-yl]quinazoline.
| Compound Name | 4-(2,6-dimethylphenyl)-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;4-[2,6-di(propan-2-yl)phenyl]-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;2-[3-(3-hexoxyphenyl)benzene-6-id-1-yl]quinoline;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]quinazoline;3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]phenanthro[9,10-c]pyridine;2-[3-[3-(5-phenylpentoxy)phenyl]benzene-6-id-1-yl]quinazoline |
|---|---|
| PubChem CID | 158047181 |
| Molecular Formula | C196H176Ir3N10O2-6 |
| Molecular Weight | 3280.28 g/mol |
| Exact Mass | 3280.29 |
| IUPAC Name | 4-(2,6-dimethylphenyl)-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;4-[2,6-di(propan-2-yl)phenyl]-2-(3-methyl-5-phenylbenzene-2-id-1-yl)quinazoline;2-[3-(3-hexoxyphenyl)benzene-6-id-1-yl]quinoline;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]quinazoline;3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]phenanthro[9,10-c]pyridine;2-[3-[3-(5-phenylpentoxy)phenyl]benzene-6-id-1-yl]quinazoline |
| SMILES | CC(C)c1cc(C(C)C)c(-c2nc(-c3[c-]ccc(-c4ccccc4)c3)nc3ccccc23)c(C(C)C)c1.CCCCCCOc1cccc(-c2cc[c-]c(-c3ccc4ccccc4n3)c2)c1.Cc1[c-]c(-c2nc(-c3c(C(C)C)cccc3C(C)C)c3ccccc3n2)cc(-c2ccccc2)c1.Cc1[c-]c(-c2nc(-c3c(C)cccc3C)c3ccccc3n2)cc(-c2ccccc2)c1.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1cc2c3ccccc3c3ccccc3c2cn1.[c-]1ccc(-c2cccc(OCCCCCc3ccccc3)c2)cc1-c1ncc2ccccc2n1 |
| InChI | InChI=1S/C41H34N.C35H35N2.C33H31N2.C31H27N2O.C29H23N2.C27H26NO.3Ir/c1(4-14-30-15-6-3-7-16-30)2-5-17-31-18-12-19-32(26-31)33-20-13-21-34(27-33)41-28-39-37-24-10-8-22-35(37)36-23-9-11-25-38(36)40(39)29-42-41;1-22(2)28-20-30(23(3)4)33(31(21-28)24(5)6)34-29-17-10-11-18-32(29)36-35(37-34)27-16-12-15-26(19-27)25-13-8-7-9-14-25;1-21(2)27-15-11-16-28(22(3)4)31(27)32-29-14-9-10-17-30(29)34-33(35-32)26-19-23(5)18-25(20-26)24-12-7-6-8-13-24;1-3-11-24(12-4-1)13-5-2-8-20-34-29-18-10-16-26(22-29)25-15-9-17-27(21-25)31-32-23-28-14-6-7-19-30(28)33-31;1-19-16-23(22-12-5-4-6-13-22)18-24(17-19)29-30-26-15-8-7-14-25(26)28(31-29)27-20(2)10-9-11-21(27)3;1-2-3-4-7-18-29-25-14-9-12-23(20-25)22-11-8-13-24(19-22)27-17-16-21-10-5-6-15-26(21)28-27;;;/h3,6-13,15-16,18-20,22-29H,1-2,4-5,14,17H2;7-15,17-24H,1-6H3;6-18,20-22H,1-5H3;1,3-4,6-7,9-12,14-16,18-19,21-23H,2,5,8,13,20H2;4-16,18H,1-3H3;5-6,8-12,14-17,19-20H,2-4,7,18H2,1H3;;;/q6*-1;;; |
| InChIKey | ZUQHABPRPXDWBX-UHFFFAOYSA-N |
| XLogP | 52.04 |
| TPSA | 147.36 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 211 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3280.28 |
| LogP ≤ 5 | 52.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|