C242H190F6N8O8 — CID 157286591
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (PubChem CID 157286591) has the molecular formula C242H190F6N8O8 and a molecular weight of 3452.22 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.
| Compound Name | 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine |
|---|---|
| PubChem CID | 157286591 |
| Molecular Formula | C242H190F6N8O8 |
| Molecular Weight | 3452.22 g/mol |
| Exact Mass | 3449.46 |
| IUPAC Name | 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine |
| SMILES | CC(C)(C)Cc1ccc(N(c2ccc3ccc4c(N(c5ccc(CC(C)(C)C)cc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.CC(C)c1cc(N(c2ccc(C(F)(F)F)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.CC(C)c1cc(N(c2ccc(CC(C)(C)C)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(CC(C)(C)C)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.c1ccc(N(c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1 |
| InChI | InChI=1S/C68H64N2O2.C62H52N2O2.C60H42F6N2O2.C52H32N2O2/c1-41(2)55-37-59(69(45-29-25-43(26-30-45)39-67(5,6)7)57-21-15-19-51-47-17-11-13-23-61(47)71-65(51)57)53-36-34-50-56(42(3)4)38-60(54-35-33-49(55)63(53)64(50)54)70(46-31-27-44(28-32-46)40-68(8,9)10)58-22-16-20-52-48-18-12-14-24-62(48)72-66(52)58;1-61(2,3)37-39-21-29-43(30-22-39)63(53-17-11-15-47-45-13-7-9-19-55(45)65-59(47)53)51-35-27-41-26-34-50-52(36-28-42-25-33-49(51)57(41)58(42)50)64(44-31-23-40(24-32-44)38-62(4,5)6)54-18-12-16-48-46-14-8-10-20-56(46)66-60(48)54;1-33(2)47-31-51(67(37-23-19-35(20-24-37)59(61,62)63)49-15-9-13-43-39-11-5-7-17-53(39)69-57(43)49)45-30-28-42-48(34(3)4)32-52(46-29-27-41(47)55(45)56(42)46)68(38-25-21-36(22-26-38)60(64,65)66)50-16-10-14-44-40-12-6-8-18-54(40)70-58(44)50;1-3-13-35(14-4-1)53(45-21-11-19-39-37-17-7-9-23-47(37)55-51(39)45)43-31-27-33-26-30-42-44(32-28-34-25-29-41(43)49(33)50(34)42)54(36-15-5-2-6-16-36)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46/h11-38,41-42H,39-40H2,1-10H3;7-36H,37-38H2,1-6H3;5-34H,1-4H3;1-32H |
| InChIKey | BAHPFNZUEOPOSP-UHFFFAOYSA-N |
| XLogP | 74.18 |
| TPSA | 131.04 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 264 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3452.22 |
| LogP ≤ 5 | 74.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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