C236H196N8O2 — CID 160798873
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (PubChem CID 160798873) has the molecular formula C236H196N8O2 and a molecular weight of 3176.22 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.
| Compound Name | 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine |
|---|---|
| PubChem CID | 160798873 |
| Molecular Formula | C236H196N8O2 |
| Molecular Weight | 3176.22 g/mol |
| Exact Mass | 3173.55 |
| IUPAC Name | 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine |
| SMILES | CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.Cc1ccc(C)c(N(c2cc(-c3ccccc3)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4ccccc4)ccc3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1.Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43 |
| InChI | InChI=1S/C72H60N2.C62H56N2.C56H40N2O2.C46H40N2/c1-47-28-32-55(51-20-12-8-13-21-51)42-64(47)73(65-43-56(33-29-48(65)2)52-22-14-9-15-23-52)68-46-69(63-39-37-60-41-61(72(5,6)7)40-59-36-38-62(68)71(63)70(59)60)74(66-44-57(34-30-49(66)3)53-24-16-10-17-25-53)67-45-58(35-31-50(67)4)54-26-18-11-19-27-54;1-39-20-22-41(3)54(32-39)63(56-36-47(26-24-43(56)5)45-16-12-10-13-17-45)58-38-59(53-31-29-50-35-51(62(7,8)9)34-49-28-30-52(58)61(53)60(49)50)64(55-33-40(2)21-23-42(55)4)57-37-48(27-25-44(57)6)46-18-14-11-15-19-46;1-56(2,3)37-32-35-28-30-44-48(57(38-16-6-4-7-17-38)46-24-14-22-42-40-20-10-12-26-50(40)59-54(42)46)34-49(45-31-29-36(33-37)52(35)53(44)45)58(39-18-8-5-9-19-39)47-25-15-23-43-41-21-11-13-27-51(41)60-55(43)47;1-31-16-12-14-22-40(31)47(36-18-8-6-9-19-36)42-30-43(48(37-20-10-7-11-21-37)41-23-15-13-17-32(41)2)39-27-25-34-29-35(46(3,4)5)28-33-24-26-38(42)45(39)44(33)34/h8-46H,1-7H3;10-38H,1-9H3;4-34H,1-3H3;6-30H,1-5H3 |
| InChIKey | SCUKNDQGNRCLIX-UHFFFAOYSA-N |
| XLogP | 68.79 |
| TPSA | 52.20 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 246 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3176.22 |
| LogP ≤ 5 | 68.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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