C324H198S12 — CID 159164531
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;4,6-bis[4-(6-phenyldibenzothiophen-4-yl)phenyl]dibenzothiophene;10-(7-tert-butyltriphenylen-2-yl)naphtho[1,2-b][1]benzothiole;10-chrysen-2-ylnaphtho[1,2-b][1]benzothiole;10-chrysen-3-ylnaphtho[1,2-b][1]benzothiole;10-(4-phenanthren-3-ylphenyl)naphtho[1,2-b][1]benzothiole;10-triphenylen-2-ylnaphtho[1,2-b][1]benzothiole;10-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiole (PubChem CID 159164531) has the molecular formula C324H198S12 and a molecular weight of 4475.95 g/mol. Its IUPAC name is 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;4,6-bis[4-(6-phenyldibenzothiophen-4-yl)phenyl]dibenzothiophene;10-(7-tert-butyltriphenylen-2-yl)naphtho[1,2-b][1]benzothiole;10-chrysen-2-ylnaphtho[1,2-b][1]benzothiole;10-chrysen-3-ylnaphtho[1,2-b][1]benzothiole;10-(4-phenanthren-3-ylphenyl)naphtho[1,2-b][1]benzothiole;10-triphenylen-2-ylnaphtho[1,2-b][1]benzothiole;10-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiole.
| Compound Name | 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;4,6-bis[4-(6-phenyldibenzothiophen-4-yl)phenyl]dibenzothiophene;10-(7-tert-butyltriphenylen-2-yl)naphtho[1,2-b][1]benzothiole;10-chrysen-2-ylnaphtho[1,2-b][1]benzothiole;10-chrysen-3-ylnaphtho[1,2-b][1]benzothiole;10-(4-phenanthren-3-ylphenyl)naphtho[1,2-b][1]benzothiole;10-triphenylen-2-ylnaphtho[1,2-b][1]benzothiole;10-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiole |
|---|---|
| PubChem CID | 159164531 |
| Molecular Formula | C324H198S12 |
| Molecular Weight | 4475.95 g/mol |
| Exact Mass | 4471.21 |
| IUPAC Name | 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;4,6-bis[4-(6-phenyldibenzothiophen-4-yl)phenyl]dibenzothiophene;10-(7-tert-butyltriphenylen-2-yl)naphtho[1,2-b][1]benzothiole;10-chrysen-2-ylnaphtho[1,2-b][1]benzothiole;10-chrysen-3-ylnaphtho[1,2-b][1]benzothiole;10-(4-phenanthren-3-ylphenyl)naphtho[1,2-b][1]benzothiole;10-triphenylen-2-ylnaphtho[1,2-b][1]benzothiole;10-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiole |
| SMILES | CC(C)(C)c1ccc2c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3c3ccccc3c2c1.c1ccc(-c2cccc3c2sc2c(-c4ccc(-c5cccc6c5sc5c(-c7ccc(-c8cccc9c8sc8c(-c%10ccccc%10)cccc89)cc7)cccc56)cc4)cccc23)cc1.c1ccc2c(c1)ccc1c3cc(-c4cccc5c4sc4c6ccccc6ccc54)ccc3ccc21.c1ccc2c(c1)ccc1c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3ccc21.c1ccc2c(c1)ccc1c3cccc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3sc21.c1ccc2c(c1)ccc1c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3sc21.c1ccc2c(c1)ccc1ccc(-c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)cc12.c1ccc2c(c1)sc1c(-c3ccc(-c4cccc5c4sc4c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)cccc45)cc3)cccc12 |
| InChI | InChI=1S/C60H36S3.C48H28S3.C40H24S.C38H28S.C36H22S.3C34H20S/c1-3-13-37(14-4-1)43-17-7-23-49-51-25-9-19-45(57(51)61-55(43)49)39-29-33-41(34-30-39)47-21-11-27-53-54-28-12-22-48(60(54)63-59(47)53)42-35-31-40(32-36-42)46-20-10-26-52-50-24-8-18-44(56(50)62-58(46)52)38-15-5-2-6-16-38;1-3-19-43-37(9-1)39-15-5-11-33(45(39)49-43)29-21-25-31(26-22-29)35-13-7-17-41-42-18-8-14-36(48(42)51-47(35)41)32-27-23-30(24-28-32)34-12-6-16-40-38-10-2-4-20-44(38)50-46(34)40;1-2-9-29-26(8-1)20-23-37-36-15-7-14-30(39(36)41-40(29)37)27-18-16-25(17-19-27)28-21-22-35-33-12-4-3-10-31(33)32-11-5-6-13-34(32)38(35)24-28;1-38(2,3)25-17-20-31-30-18-16-24(21-34(30)28-11-6-7-12-29(28)35(31)22-25)27-13-8-14-32-33-19-15-23-9-4-5-10-26(23)36(33)39-37(27)32;1-3-8-29-24(6-1)16-17-27-18-19-28(22-34(27)29)23-12-14-26(15-13-23)31-10-5-11-32-33-21-20-25-7-2-4-9-30(25)36(33)37-35(31)32;1-3-8-25-21(6-1)12-17-30-26-16-14-24(20-23(26)15-18-29(25)30)28-10-5-11-31-32-19-13-22-7-2-4-9-27(22)33(32)35-34(28)31;1-3-8-25-21(6-1)14-18-29-28(25)17-15-23-12-13-24(20-32(23)29)27-10-5-11-30-31-19-16-22-7-2-4-9-26(22)33(31)35-34(27)30;1-2-9-23-21(8-1)16-19-31-30-15-7-14-24(34(30)35-33(23)31)22-17-18-29-27-12-4-3-10-25(27)26-11-5-6-13-28(26)32(29)20-22/h1-36H;1-28H;1-24H;4-22H,1-3H3;1-22H;3*1-20H |
| InChIKey | KKXDOYNLXGXJRS-UHFFFAOYSA-N |
| XLogP | 99.73 |
| TPSA | 0.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 336 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4475.95 |
| LogP ≤ 5 | 99.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |