C420H250N6S — CID 161247177
9,10-bis[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[2,5-dimethyl-3,4,6-tri(phenanthren-9-yl)phenyl]phenanthrene;3,4-di(pyren-1-yl)-2,5-di(pyren-2-yl)thiophene;9-[2,4,5-tri(phenanthren-9-yl)phenyl]phenanthrene;2,4,6-tri(phenanthren-9-yl)-1,3,5-triazine;2,4,6-tri(pyren-1-yl)-1,3,5-triazine (PubChem CID 161247177) has the molecular formula C420H250N6S and a molecular weight of 5412.73 g/mol. Its IUPAC name is 9,10-bis[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[2,5-dimethyl-3,4,6-tri(phenanthren-9-yl)phenyl]phenanthrene;3,4-di(pyren-1-yl)-2,5-di(pyren-2-yl)thiophene;9-[2,4,5-tri(phenanthren-9-yl)phenyl]phenanthrene;2,4,6-tri(phenanthren-9-yl)-1,3,5-triazine;2,4,6-tri(pyren-1-yl)-1,3,5-triazine.
| Compound Name | 9,10-bis[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[2,5-dimethyl-3,4,6-tri(phenanthren-9-yl)phenyl]phenanthrene;3,4-di(pyren-1-yl)-2,5-di(pyren-2-yl)thiophene;9-[2,4,5-tri(phenanthren-9-yl)phenyl]phenanthrene;2,4,6-tri(phenanthren-9-yl)-1,3,5-triazine;2,4,6-tri(pyren-1-yl)-1,3,5-triazine |
|---|---|
| PubChem CID | 161247177 |
| Molecular Formula | C420H250N6S |
| Molecular Weight | 5412.73 g/mol |
| Exact Mass | 5407.95 |
| IUPAC Name | 9,10-bis[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[2,5-dimethyl-3,4,6-tri(phenanthren-9-yl)phenyl]phenanthrene;3,4-di(pyren-1-yl)-2,5-di(pyren-2-yl)thiophene;9-[2,4,5-tri(phenanthren-9-yl)phenyl]phenanthrene;2,4,6-tri(phenanthren-9-yl)-1,3,5-triazine;2,4,6-tri(pyren-1-yl)-1,3,5-triazine |
| SMILES | Cc1c(-c2cc3ccccc3c3ccccc23)c(-c2cc3ccccc3c3ccccc23)c(C)c(-c2cc3ccccc3c3ccccc23)c1-c1cc2ccccc2c2ccccc12.c1cc2ccc3cc(-c4sc(-c5cc6ccc7cccc8ccc(c5)c6c78)c(-c5ccc6ccc7cccc8ccc5c6c78)c4-c4ccc5ccc6cccc7ccc4c5c67)cc4ccc(c1)c2c34.c1cc2ccc3ccc(-c4nc(-c5ccc6ccc7cccc8ccc5c6c78)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)c4ccc(c1)c2c34.c1ccc2c(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4c5ccccc5c(-c5cc(-c6c7ccccc7cc7ccccc67)cc(-c6c7ccccc7cc7ccccc67)c5)c5ccccc45)c3)c3ccccc3cc2c1.c1ccc2c(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4c5ccccc5cc5ccccc45)c3)c3ccccc3cc2c1.c1ccc2c(c1)cc(-c1cc(-c3cc4ccccc4c4ccccc34)c(-c3cc4ccccc4c4ccccc34)cc1-c1cc3ccccc3c3ccccc13)c1ccccc12.c1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12 |
| InChI | InChI=1S/C82H50.C68H36S.C64H42.C62H38.C51H27N3.C48H30.C45H27N3/c1-9-29-65-51(21-1)41-52-22-2-10-30-66(52)77(65)59-45-60(78-67-31-11-3-23-53(67)42-54-24-4-12-32-68(54)78)48-63(47-59)81-73-37-17-19-39-75(73)82(76-40-20-18-38-74(76)81)64-49-61(79-69-33-13-5-25-55(69)43-56-26-6-14-34-70(56)79)46-62(50-64)80-71-35-15-7-27-57(71)44-58-28-8-16-36-72(58)80;1-5-37-17-21-47-33-51(34-48-22-18-38(6-1)57(37)61(47)48)67-65(55-31-27-45-15-13-41-9-3-11-43-25-29-53(55)63(45)59(41)43)66(56-32-28-46-16-14-42-10-4-12-44-26-30-54(56)64(46)60(42)44)68(69-67)52-35-49-23-19-39-7-2-8-40-20-24-50(36-52)62(49)58(39)40;1-39-61(57-35-41-19-3-7-23-45(41)49-27-11-15-31-53(49)57)63(59-37-43-21-5-9-25-47(43)51-29-13-17-33-55(51)59)40(2)64(60-38-44-22-6-10-26-48(44)52-30-14-18-34-56(52)60)62(39)58-36-42-20-4-8-24-46(42)50-28-12-16-32-54(50)58;1-5-21-43-39(17-1)33-55(51-29-13-9-25-47(43)51)59-37-61(57-35-41-19-3-7-23-45(41)49-27-11-15-31-53(49)57)62(58-36-42-20-4-8-24-46(42)50-28-12-16-32-54(50)58)38-60(59)56-34-40-18-2-6-22-44(40)48-26-10-14-30-52(48)56;1-4-28-10-13-34-19-25-40(37-22-16-31(7-1)43(28)46(34)37)49-52-50(41-26-20-35-14-11-29-5-2-8-32-17-23-38(41)47(35)44(29)32)54-51(53-49)42-27-21-36-15-12-30-6-3-9-33-18-24-39(42)48(36)45(30)33;1-7-19-40-31(13-1)25-32-14-2-8-20-41(32)46(40)37-28-38(47-42-21-9-3-15-33(42)26-34-16-4-10-22-43(34)47)30-39(29-37)48-44-23-11-5-17-35(44)27-36-18-6-12-24-45(36)48;1-4-16-31-28(13-1)25-40(37-22-10-7-19-34(31)37)43-46-44(41-26-29-14-2-5-17-32(29)35-20-8-11-23-38(35)41)48-45(47-43)42-27-30-15-3-6-18-33(30)36-21-9-12-24-39(36)42/h1-50H;1-36H;3-38H,1-2H3;1-38H;1-27H;1-30H;1-27H |
| InChIKey | VAUGQLVRDBEFEE-UHFFFAOYSA-N |
| XLogP | 117.97 |
| TPSA | 77.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 427 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5412.73 |
| LogP ≤ 5 | 117.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |