C268H178N8S6 — CID 158839674
N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-3-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(3-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-pyridin-4-ylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-pyridin-4-ylphenyl)-1-benzothiophen-6-amine (PubChem CID 158839674) has the molecular formula C268H178N8S6 and a molecular weight of 3702.83 g/mol. Its IUPAC name is N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-3-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(3-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-pyridin-4-ylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-pyridin-4-ylphenyl)-1-benzothiophen-6-amine.
| Compound Name | N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-3-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(3-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-pyridin-4-ylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-pyridin-4-ylphenyl)-1-benzothiophen-6-amine |
|---|---|
| PubChem CID | 158839674 |
| Molecular Formula | C268H178N8S6 |
| Molecular Weight | 3702.83 g/mol |
| Exact Mass | 3699.25 |
| IUPAC Name | N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-3-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(3-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-pyridin-4-ylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-pyridin-4-ylphenyl)-1-benzothiophen-6-amine |
| SMILES | c1ccc(-c2ccc(N(c3ccc(-c4c5ccccc5c(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(-c8ccccc8)c(-c8ccccc8)sc7c6)cc5)c5ccccc45)cc3)c3ccc4c(-c5ccccc5)c(-c5ccccc5)sc4c3)cc2)cc1.c1ccc(-c2cccc(N(c3ccc(-c4c5ccccc5c(-c5ccc(N(c6cccc(-c7ccccc7)c6)c6ccc7c(-c8ccccc8)c(-c8ccccc8)sc7c6)cc5)c5ccccc45)cc3)c3ccc4c(-c5ccccc5)c(-c5ccccc5)sc4c3)c2)cc1.c1ccc(-c2sc3cc(N(c4ccc(-c5ccncc5)cc4)c4ccc(-c5c6ccccc6c(-c6ccc(N(c7ccc(-c8ccncc8)cc7)c7ccc8c(-c9ccccc9)c(-c9ccccc9)sc8c7)cc6)c6ccccc56)cc4)ccc3c2-c2ccccc2)cc1 |
| InChI | InChI=1S/2C90H60N2S2.C88H58N4S2/c1-7-25-61(26-8-1)69-37-23-39-73(57-69)91(75-53-55-81-83(59-75)93-89(67-33-15-5-16-34-67)87(81)63-29-11-3-12-30-63)71-49-45-65(46-50-71)85-77-41-19-21-43-79(77)86(80-44-22-20-42-78(80)85)66-47-51-72(52-48-66)92(74-40-24-38-70(58-74)62-27-9-2-10-28-62)76-54-56-82-84(60-76)94-90(68-35-17-6-18-36-68)88(82)64-31-13-4-14-32-64;1-7-23-61(24-8-1)63-39-47-71(48-40-63)91(75-55-57-81-83(59-75)93-89(69-31-15-5-16-32-69)87(81)65-27-11-3-12-28-65)73-51-43-67(44-52-73)85-77-35-19-21-37-79(77)86(80-38-22-20-36-78(80)85)68-45-53-74(54-46-68)92(72-49-41-64(42-50-72)62-25-9-2-10-26-62)76-56-58-82-84(60-76)94-90(70-33-17-6-18-34-70)88(82)66-29-13-4-14-30-66;1-5-17-63(18-6-1)85-79-47-45-73(57-81(79)93-87(85)67-21-9-3-10-22-67)91(69-37-29-59(30-38-69)61-49-53-89-54-50-61)71-41-33-65(34-42-71)83-75-25-13-15-27-77(75)84(78-28-16-14-26-76(78)83)66-35-43-72(44-36-66)92(70-39-31-60(32-40-70)62-51-55-90-56-52-62)74-46-48-80-82(58-74)94-88(68-23-11-4-12-24-68)86(80)64-19-7-2-8-20-64/h2*1-60H;1-58H |
| InChIKey | IYBRTXHBSPUBHJ-UHFFFAOYSA-N |
| XLogP | 78.88 |
| TPSA | 45.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 282 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3702.83 |
| LogP ≤ 5 | 78.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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