C240H170N10O8 — CID 159445590
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 159445590) has the molecular formula C240H170N10O8 and a molecular weight of 3322.06 g/mol. Its IUPAC name is 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.
| Compound Name | 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine |
|---|---|
| PubChem CID | 159445590 |
| Molecular Formula | C240H170N10O8 |
| Molecular Weight | 3322.06 g/mol |
| Exact Mass | 3319.32 |
| IUPAC Name | 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine |
| SMILES | CC(C)c1cc(N(c2ccc(C#N)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.CC(C)c1cc(N(c2ccccc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccccc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.CC(C)c1ccc(N(c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.c1ccc(N(c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1 |
| InChI | InChI=1S/C70H52N2O2.C60H42N4O2.C58H44N2O2.C52H32N2O2/c1-43(2)57-41-63(71(59-31-15-11-25-47(59)45-21-7-5-8-22-45)61-33-19-29-53-49-27-13-17-35-65(49)73-69(53)61)55-40-38-52-58(44(3)4)42-64(56-39-37-51(57)67(55)68(52)56)72(60-32-16-12-26-48(60)46-23-9-6-10-24-46)62-34-20-30-54-50-28-14-18-36-66(50)74-70(54)62;1-35(2)49-31-53(63(39-23-19-37(33-61)20-24-39)51-15-9-13-45-41-11-5-7-17-55(41)65-59(45)51)47-30-28-44-50(36(3)4)32-54(48-29-27-43(49)57(47)58(44)48)64(40-25-21-38(34-62)22-26-40)52-16-10-14-46-42-12-6-8-18-56(42)66-60(46)52;1-35(2)37-19-27-41(28-20-37)59(51-15-9-13-45-43-11-5-7-17-53(43)61-57(45)51)49-33-25-39-24-32-48-50(34-26-40-23-31-47(49)55(39)56(40)48)60(42-29-21-38(22-30-42)36(3)4)52-16-10-14-46-44-12-6-8-18-54(44)62-58(46)52;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/h5-44H,1-4H3;5-32,35-36H,1-4H3;5-36H,1-4H3;1-32H |
| InChIKey | LSSJHGALXVERKP-UHFFFAOYSA-N |
| XLogP | 71.11 |
| TPSA | 178.62 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 258 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3322.06 |
| LogP ≤ 5 | 71.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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