C201H142N10S3 — CID 161060656
3-N-[8-[9,9-dimethyl-4-(N-phenylanilino)fluoren-2-yl]dibenzothiophen-3-yl]-3-N-naphthalen-2-yl-1-N,1-N-diphenylbenzene-1,3-diamine;2-N-(3-naphthalen-1-ylphenyl)-1-N,1-N-diphenyl-2-N-[8-[2-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]benzene-1,2-diamine;3-N-naphthalen-1-yl-1-N-phenyl-1-N-[8-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine (PubChem CID 161060656) has the molecular formula C201H142N10S3 and a molecular weight of 2793.62 g/mol. Its IUPAC name is 3-N-[8-[9,9-dimethyl-4-(N-phenylanilino)fluoren-2-yl]dibenzothiophen-3-yl]-3-N-naphthalen-2-yl-1-N,1-N-diphenylbenzene-1,3-diamine;2-N-(3-naphthalen-1-ylphenyl)-1-N,1-N-diphenyl-2-N-[8-[2-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]benzene-1,2-diamine;3-N-naphthalen-1-yl-1-N-phenyl-1-N-[8-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine.
| Compound Name | 3-N-[8-[9,9-dimethyl-4-(N-phenylanilino)fluoren-2-yl]dibenzothiophen-3-yl]-3-N-naphthalen-2-yl-1-N,1-N-diphenylbenzene-1,3-diamine;2-N-(3-naphthalen-1-ylphenyl)-1-N,1-N-diphenyl-2-N-[8-[2-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]benzene-1,2-diamine;3-N-naphthalen-1-yl-1-N-phenyl-1-N-[8-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine |
|---|---|
| PubChem CID | 161060656 |
| Molecular Formula | C201H142N10S3 |
| Molecular Weight | 2793.62 g/mol |
| Exact Mass | 2791.06 |
| IUPAC Name | 3-N-[8-[9,9-dimethyl-4-(N-phenylanilino)fluoren-2-yl]dibenzothiophen-3-yl]-3-N-naphthalen-2-yl-1-N,1-N-diphenylbenzene-1,3-diamine;2-N-(3-naphthalen-1-ylphenyl)-1-N,1-N-diphenyl-2-N-[8-[2-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]benzene-1,2-diamine;3-N-naphthalen-1-yl-1-N-phenyl-1-N-[8-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine |
| SMILES | CC1(C)c2ccccc2-c2c(N(c3ccccc3)c3ccccc3)cc(-c3ccc4sc5cc(N(c6cccc(N(c7ccccc7)c7ccccc7)c6)c6ccc7ccccc7c6)ccc5c4c3)cc21.c1ccc(N(c2ccccc2)c2cccc(-c3ccc4sc5cc(N(c6ccccc6)c6cccc(N(c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7cccc8ccccc78)c6)ccc5c4c3)c2)cc1.c1ccc(N(c2ccccc2)c2ccccc2-c2ccc3sc4cc(N(c5cccc(-c6cccc7ccccc67)c5)c5ccccc5N(c5ccccc5)c5ccccc5)ccc4c3c2)cc1 |
| InChI | InChI=1S/C70H48N4S.C67H49N3S.C64H45N3S/c1-5-23-52(24-6-1)71(53-25-7-2-8-26-53)56-31-17-22-50(44-56)51-38-43-69-65(45-51)63-41-39-60(48-70(63)75-69)72(54-27-9-3-10-28-54)57-32-19-33-58(46-57)73(66-37-18-21-49-20-13-14-34-61(49)66)59-40-42-68-64(47-59)62-35-15-16-36-67(62)74(68)55-29-11-4-12-30-55;1-67(2)61-33-18-17-32-59(61)66-62(67)42-49(43-63(66)70(52-26-11-5-12-27-52)53-28-13-6-14-29-53)48-35-39-64-60(41-48)58-38-37-57(45-65(58)71-64)69(56-36-34-46-20-15-16-21-47(46)40-56)55-31-19-30-54(44-55)68(50-22-7-3-8-23-50)51-24-9-4-10-25-51;1-5-24-49(25-6-1)65(50-26-7-2-8-27-50)60-36-16-15-34-57(60)48-39-42-63-59(44-48)58-41-40-54(45-64(58)68-63)67(53-32-19-23-47(43-53)56-35-20-22-46-21-13-14-33-55(46)56)62-38-18-17-37-61(62)66(51-28-9-3-10-29-51)52-30-11-4-12-31-52/h1-48H;3-45H,1-2H3;1-45H |
| InChIKey | UDIREEJJUCLQSB-UHFFFAOYSA-N |
| XLogP | 58.92 |
| TPSA | 34.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 214 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2793.62 |
| LogP ≤ 5 | 58.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |