C226H152N10O4S4 — CID 161257104
1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-2-yldibenzothiophene-1,3-diamine;2-N,4-N-di(dibenzofuran-2-yl)-2-N,4-N-diphenyldibenzothiophene-2,4-diamine;2-N,4-N-di(dibenzothiophen-2-yl)-2-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine;N-phenyl-N-(4-pyridin-3-ylphenyl)-7-[4-(N-(4-pyridin-3-ylphenyl)anilino)phenyl]naphtho[1,2-b][1]benzofuran-10-amine (PubChem CID 161257104) has the molecular formula C226H152N10O4S4 and a molecular weight of 3200.04 g/mol. Its IUPAC name is 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-2-yldibenzothiophene-1,3-diamine;2-N,4-N-di(dibenzofuran-2-yl)-2-N,4-N-diphenyldibenzothiophene-2,4-diamine;2-N,4-N-di(dibenzothiophen-2-yl)-2-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine;N-phenyl-N-(4-pyridin-3-ylphenyl)-7-[4-(N-(4-pyridin-3-ylphenyl)anilino)phenyl]naphtho[1,2-b][1]benzofuran-10-amine.
| Compound Name | 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-2-yldibenzothiophene-1,3-diamine;2-N,4-N-di(dibenzofuran-2-yl)-2-N,4-N-diphenyldibenzothiophene-2,4-diamine;2-N,4-N-di(dibenzothiophen-2-yl)-2-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine;N-phenyl-N-(4-pyridin-3-ylphenyl)-7-[4-(N-(4-pyridin-3-ylphenyl)anilino)phenyl]naphtho[1,2-b][1]benzofuran-10-amine |
|---|---|
| PubChem CID | 161257104 |
| Molecular Formula | C226H152N10O4S4 |
| Molecular Weight | 3200.04 g/mol |
| Exact Mass | 3197.09 |
| IUPAC Name | 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-2-yldibenzothiophene-1,3-diamine;2-N,4-N-di(dibenzofuran-2-yl)-2-N,4-N-diphenyldibenzothiophene-2,4-diamine;2-N,4-N-di(dibenzothiophen-2-yl)-2-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine;N-phenyl-N-(4-pyridin-3-ylphenyl)-7-[4-(N-(4-pyridin-3-ylphenyl)anilino)phenyl]naphtho[1,2-b][1]benzofuran-10-amine |
| SMILES | CC1(C)c2ccccc2-c2ccc(N(c3ccc4ccccc4c3)c3cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5ccccc5c4)c4c(c3)sc3ccccc34)cc21.c1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3cc(N(c4ccc(-c5ccccc5)cc4)c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c4c3)cc2)cc1.c1ccc(N(c2ccc(-c3cccnc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccnc5)cc4)c4oc5c6ccccc6ccc5c34)cc2)cc1.c1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)c3sc4ccccc4c3c2)cc1 |
| InChI | InChI=1S/C62H46N2S.C60H38N2OS2.C56H38N4O.C48H30N2O2S/c1-61(2)53-22-12-9-19-48(53)50-31-29-45(35-55(50)61)63(43-27-25-39-15-5-7-17-41(39)33-43)47-37-57(60-52-21-11-14-24-58(52)65-59(60)38-47)64(44-28-26-40-16-6-8-18-42(40)34-44)46-30-32-51-49-20-10-13-23-54(49)62(3,4)56(51)36-46;1-3-13-39(14-4-1)41-23-27-43(28-24-41)61(45-31-33-58-51(35-45)49-18-8-11-21-56(49)64-58)47-37-53-48-17-7-10-20-55(48)63-60(53)54(38-47)62(44-29-25-42(26-30-44)40-15-5-2-6-16-40)46-32-34-59-52(36-46)50-19-9-12-22-57(50)65-59;1-3-14-45(15-4-1)59(47-26-19-39(20-27-47)43-12-9-35-57-37-43)48-30-23-42(24-31-48)50-33-34-53(56-54(50)52-32-25-41-11-7-8-18-51(41)55(52)61-56)60(46-16-5-2-6-17-46)49-28-21-40(22-29-49)44-13-10-36-58-38-44;1-3-13-31(14-4-1)49(33-23-25-45-39(27-33)36-17-7-10-20-43(36)51-45)35-29-41-38-19-9-12-22-47(38)53-48(41)42(30-35)50(32-15-5-2-6-16-32)34-24-26-46-40(28-34)37-18-8-11-21-44(37)52-46/h5-38H,1-4H3;1-38H;1-38H;1-30H |
| InChIKey | VCBJHSKSKQEZMO-UHFFFAOYSA-N |
| XLogP | 66.77 |
| TPSA | 104.26 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 244 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3200.04 |
| LogP ≤ 5 | 66.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |