C260H266F10 — CID 159244517
1-[3-(1-adamantyl)-1-adamantyl]-3,5-diethynyl-7-methyladamantane;1-(1-adamantyl)-3-[3-[3,5-bis(2-phenylethynyl)phenyl]-1-adamantyl]adamantane;1-(1-adamantyl)-3-(3-prop-2-ynyl-1-adamantyl)adamantane;1,3-bis[3-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]-1-adamantyl]adamantane;1-[3-[3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]-1-adamantyl]-1-adamantyl]-3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane (PubChem CID 159244517) has the molecular formula C260H266F10 and a molecular weight of 3580.97 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)-1-adamantyl]-3,5-diethynyl-7-methyladamantane;1-(1-adamantyl)-3-[3-[3,5-bis(2-phenylethynyl)phenyl]-1-adamantyl]adamantane;1-(1-adamantyl)-3-(3-prop-2-ynyl-1-adamantyl)adamantane;1,3-bis[3-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]-1-adamantyl]adamantane;1-[3-[3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]-1-adamantyl]-1-adamantyl]-3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane.
| Compound Name | 1-[3-(1-adamantyl)-1-adamantyl]-3,5-diethynyl-7-methyladamantane;1-(1-adamantyl)-3-[3-[3,5-bis(2-phenylethynyl)phenyl]-1-adamantyl]adamantane;1-(1-adamantyl)-3-(3-prop-2-ynyl-1-adamantyl)adamantane;1,3-bis[3-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]-1-adamantyl]adamantane;1-[3-[3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]-1-adamantyl]-1-adamantyl]-3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane |
|---|---|
| PubChem CID | 159244517 |
| Molecular Formula | C260H266F10 |
| Molecular Weight | 3580.97 g/mol |
| Exact Mass | 3578.07 |
| IUPAC Name | 1-[3-(1-adamantyl)-1-adamantyl]-3,5-diethynyl-7-methyladamantane;1-(1-adamantyl)-3-[3-[3,5-bis(2-phenylethynyl)phenyl]-1-adamantyl]adamantane;1-(1-adamantyl)-3-(3-prop-2-ynyl-1-adamantyl)adamantane;1,3-bis[3-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]-1-adamantyl]adamantane;1-[3-[3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]-1-adamantyl]-1-adamantyl]-3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane |
| SMILES | C#CC12CC3(C)CC(C#C)(C1)CC(C14CC5CC(CC(C67CC8CC(CC(C8)C6)C7)(C5)C1)C4)(C3)C2.C#CCC12CC3CC(C1)CC(C14CC5CC(CC(C67CC8CC(CC(C8)C6)C7)(C5)C1)C4)(C3)C2.C(#Cc1cc(C#Cc2ccccc2)cc(C23CC4CC(C2)CC(C25CC6CC(CC(C78CC9CC(CC(C9)C7)C8)(C6)C2)C5)(C4)C3)c1)c1ccccc1.C(#Cc1ccc(C#CC23CC4CC(C#Cc5ccc(C#Cc6ccccc6)cc5)(C2)CC(C25CC6CC(C2)CC(C27CC8CC(C#Cc9ccc(C#Cc%10ccccc%10)cc9)(CC(C#Cc9ccc(C#Cc%10ccccc%10)cc9)(C8)C2)C7)(C6)C5)(C4)C3)cc1)c1ccccc1.Fc1c(F)c(F)c(C#CC23CC4CC(C2)CC(C25CC6CC(C2)CC(C27CC8CC(CC(C#Cc9c(F)c(F)c(F)c(F)c9F)(C8)C2)C7)(C6)C5)(C4)C3)c(F)c1F |
| InChI | InChI=1S/C94H76.C52H56.C46H42F10.C35H46.C33H46/c1-5-13-71(14-6-1)21-25-75-29-37-79(38-30-75)45-49-87-54-85-55-88(64-87,50-46-80-39-31-76(32-40-80)26-22-72-15-7-2-8-16-72)67-93(62-85,66-87)91-58-83-53-84(59-91)61-92(60-83,70-91)94-63-86-56-89(68-94,51-47-81-41-33-77(34-42-81)27-23-73-17-9-3-10-18-73)65-90(57-86,69-94)52-48-82-43-35-78(36-44-82)28-24-74-19-11-4-12-20-74;1-3-7-36(8-4-1)11-13-38-15-39(14-12-37-9-5-2-6-10-37)22-47(21-38)48-23-43-19-44(24-48)29-50(28-43,34-48)52-32-45-20-46(33-52)31-51(30-45,35-52)49-25-40-16-41(26-49)18-42(17-40)27-49;47-31-29(32(48)36(52)39(55)35(31)51)1-3-41-8-23-5-24(9-41)13-43(12-23,20-41)45-16-27-7-28(17-45)19-46(18-27,22-45)44-14-25-6-26(15-44)11-42(10-25,21-44)4-2-30-33(49)37(53)40(56)38(54)34(30)50;1-4-30-17-29(3)18-31(5-2,20-30)22-35(19-29,21-30)34-15-27-9-28(16-34)14-33(13-27,23-34)32-10-24-6-25(11-32)8-26(7-24)12-32;1-2-3-29-9-25-7-26(10-29)15-31(14-25,20-29)33-18-27-8-28(19-33)17-32(16-27,21-33)30-11-22-4-23(12-30)6-24(5-22)13-30/h1-20,29-44,83-86H,53-70H2;1-10,15,21-22,40-46H,16-20,23-35H2;23-28H,5-22H2;1-2,24-28H,6-23H2,3H3;1,22-28H,3-21H2 |
| InChIKey | KUNAWSFNMFPTLO-UHFFFAOYSA-N |
| XLogP | 60.46 |
| TPSA | 0.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | |
| Rotatable Bonds | 12 |
| Heavy Atoms | 270 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3580.97 |
| LogP ≤ 5 | 60.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |