C232H160N8S4 — CID 162004042
9-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-4-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine;9-dibenzothiophen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine (PubChem CID 162004042) has the molecular formula C232H160N8S4 and a molecular weight of 3208.28 g/mol. Its IUPAC name is 9-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-4-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine;9-dibenzothiophen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine.
| Compound Name | 9-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-4-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine;9-dibenzothiophen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine |
|---|---|
| PubChem CID | 162004042 |
| Molecular Formula | C232H160N8S4 |
| Molecular Weight | 3208.28 g/mol |
| Exact Mass | 3205.29 |
| IUPAC Name | 9-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-4-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N,6-N,6-N-tetraphenylfluorene-3,6-diamine;9-dibenzothiophen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine;9-dibenzothiophen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine |
| SMILES | [2H]c1c([2H])c([2H])c(C2(c3ccc4c(c3)sc3ccccc34)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4ccccc4)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C2(c3ccc4sc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C2(c3cccc4c3sc3ccccc34)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4ccccc4)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C2(c3cccc4sc5ccccc5c34)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)ccc32)c([2H])c1[2H] |
| InChI | InChI=1S/2C61H42N2S.2C55H38N2S/c1-6-19-43(20-7-1)44-33-35-49(36-34-44)63(48-27-14-5-15-28-48)51-38-40-56-54(42-51)53-41-50(62(46-23-10-3-11-24-46)47-25-12-4-13-26-47)37-39-55(53)61(56,45-21-8-2-9-22-45)57-30-18-32-59-60(57)52-29-16-17-31-58(52)64-59;1-6-18-43(19-7-1)44-30-33-50(34-31-44)63(49-26-14-5-15-27-49)52-36-38-58-55(42-52)54-41-51(62(47-22-10-3-11-23-47)48-24-12-4-13-25-48)35-37-57(54)61(58,45-20-8-2-9-21-45)46-32-39-60-56(40-46)53-28-16-17-29-59(53)64-60;1-6-19-39(20-7-1)55(52-31-18-30-47-46-29-16-17-32-53(46)58-54(47)52)50-35-33-44(56(40-21-8-2-9-22-40)41-23-10-3-11-24-41)37-48(50)49-38-45(34-36-51(49)55)57(42-25-12-4-13-26-42)43-27-14-5-15-28-43;1-6-18-39(19-7-1)55(40-30-33-48-47-28-16-17-29-53(47)58-54(48)36-40)51-34-31-45(56(41-20-8-2-9-21-41)42-22-10-3-11-23-42)37-49(51)50-38-46(32-35-52(50)55)57(43-24-12-4-13-25-43)44-26-14-5-15-27-44/h2*1-42H;2*1-38H/i2D,8D,9D,21D,22D;2D,8D,9D,20D,21D;1D,6D,7D,19D,20D;1D,6D,7D,18D,19D |
| InChIKey | YSOZUYAMESMNCL-ATQVGPCPSA-N |
| XLogP | 64.76 |
| TPSA | 25.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 244 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3208.28 |
| LogP ≤ 5 | 64.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |