C183H250Ir5N5O10-5 — CID 163440116
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,7,7,8,8-hexamethylcyclopenta[g]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7,7,9,9-tetramethyl-8H-cyclopenta[f]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;pentakis(iridium);methane (PubChem CID 163440116) has the molecular formula C183H250Ir5N5O10-5 and a molecular weight of 3641.12 g/mol. Its IUPAC name is 6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,7,7,8,8-hexamethylcyclopenta[g]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7,7,9,9-tetramethyl-8H-cyclopenta[f]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;pentakis(iridium);methane.
| Compound Name | 6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,7,7,8,8-hexamethylcyclopenta[g]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7,7,9,9-tetramethyl-8H-cyclopenta[f]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;pentakis(iridium);methane |
|---|---|
| PubChem CID | 163440116 |
| Molecular Formula | C183H250Ir5N5O10-5 |
| Molecular Weight | 3641.12 g/mol |
| Exact Mass | 3642.74 |
| IUPAC Name | 6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,7,7,8,8-hexamethylcyclopenta[g]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7,7,9,9-tetramethyl-8H-cyclopenta[f]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;pentakis(iridium);methane |
| SMILES | C.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c4c(ccc23)C(C)(C)CC4(C)C)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc4c(cc23)C(C)(C)C(C)(C)C4(C)C)cc(C)c1.Cc1[c-]c(-c2nccc3cc4c(cc23)C(C)(C)CCC4(C)C)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C26H30N.C25H28N.C24H26N.C22H22N.C20H20N.5C13H24O2.CH4.5Ir/c1-16-11-17(2)13-19(12-16)23-20-15-22-21(14-18(20)9-10-27-23)24(3,4)26(7,8)25(22,5)6;1-16-11-17(2)13-19(12-16)23-20-15-22-21(14-18(20)7-10-26-23)24(3,4)8-9-25(22,5)6;1-15-11-16(2)13-17(12-15)22-19-7-8-20-21(18(19)9-10-25-22)24(5,6)14-23(20,3)4;1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;;/h9-12,14-15H,1-8H3;7,10-12,14-15H,8-9H2,1-6H3;7-12H,14H2,1-6H3;7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;5*9-11,14H,5-8H2,1-4H3;1H4;;;;;/q5*-1;;;;;;;;;;; |
| InChIKey | LLQDEZJMTWGITG-UHFFFAOYSA-N |
| XLogP | 51.25 |
| TPSA | 250.95 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 203 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3641.12 |
| LogP ≤ 5 | 51.25 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 15 |
| 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'} |
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