C258H248N8Si2 — CID 161297390
1-N,6-N-bis(2,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 161297390) has the molecular formula C258H248N8Si2 and a molecular weight of 3517.05 g/mol. Its IUPAC name is 1-N,6-N-bis(2,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.
| Compound Name | 1-N,6-N-bis(2,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine |
|---|---|
| PubChem CID | 161297390 |
| Molecular Formula | C258H248N8Si2 |
| Molecular Weight | 3517.05 g/mol |
| Exact Mass | 3513.92 |
| IUPAC Name | 1-N,6-N-bis(2,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine |
| SMILES | Cc1cc(C)cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(-c6ccccc6)ccc5C)cc(C(C)C)c5ccc2c3c54)c1.Cc1ccc(-c2ccccc2)cc1N(c1c(C)cccc1C)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4c(C)cccc4C)cc(C(C)C)c4ccc1c2c43.Cc1ccc(-c2ccccc2)cc1N(c1ccc([Si](C)(C)C)cc1)c1cc(C(C)C)c2ccc3c(N(c4ccc([Si](C)(C)C)cc4)c4cc(-c5ccccc5)ccc4C)cc(C(C)C)c4ccc1c2c43.Cc1ccc(C)c(N(c2cc(-c3ccccc3)ccc2C)c2cc(C(C)C)c3ccc4c(N(c5cc(C)ccc5C)c5cc(-c6ccccc6)ccc5C)cc(C(C)C)c5ccc2c3c54)c1 |
| InChI | InChI=1S/C66H68N2Si2.3C64H60N2/c1-43(2)59-41-63(67(51-27-31-53(32-28-51)69(7,8)9)61-39-49(25-23-45(61)5)47-19-15-13-16-20-47)57-38-36-56-60(44(3)4)42-64(58-37-35-55(59)65(57)66(56)58)68(52-29-33-54(34-30-52)70(10,11)12)62-40-50(26-24-46(62)6)48-21-17-14-18-22-48;1-39(2)55-37-59(65(63-43(7)19-17-20-44(63)8)57-35-49(29-27-41(57)5)47-23-13-11-14-24-47)53-34-32-52-56(40(3)4)38-60(54-33-31-51(55)61(53)62(52)54)66(64-45(9)21-18-22-46(64)10)58-36-50(30-28-42(58)6)48-25-15-12-16-26-48;1-39(2)57-37-61(65(51-31-41(5)29-42(6)32-51)59-35-49(23-21-45(59)9)47-17-13-11-14-18-47)55-28-26-54-58(40(3)4)38-62(56-27-25-53(57)63(55)64(54)56)66(52-33-43(7)30-44(8)34-52)60-36-50(24-22-46(60)10)48-19-15-12-16-20-48;1-39(2)55-37-61(65(57-33-41(5)21-23-43(57)7)59-35-49(27-25-45(59)9)47-17-13-11-14-18-47)53-32-30-52-56(40(3)4)38-62(54-31-29-51(55)63(53)64(52)54)66(58-34-42(6)22-24-44(58)8)60-36-50(28-26-46(60)10)48-19-15-12-16-20-48/h13-44H,1-12H3;3*11-40H,1-10H3 |
| InChIKey | VHDROBVSXUOXQE-UHFFFAOYSA-N |
| XLogP | 75.68 |
| TPSA | 25.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 268 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3517.05 |
| LogP ≤ 5 | 75.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|