C216H152F4N12 — CID 163597322
3-N,9-N-bis(2-fluoro-4-naphthalen-2-ylphenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-fluorophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine (PubChem CID 163597322) has the molecular formula C216H152F4N12 and a molecular weight of 2991.67 g/mol. Its IUPAC name is 3-N,9-N-bis(2-fluoro-4-naphthalen-2-ylphenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-fluorophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine.
| Compound Name | 3-N,9-N-bis(2-fluoro-4-naphthalen-2-ylphenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-fluorophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine |
|---|---|
| PubChem CID | 163597322 |
| Molecular Formula | C216H152F4N12 |
| Molecular Weight | 2991.67 g/mol |
| Exact Mass | 2989.22 |
| IUPAC Name | 3-N,9-N-bis(2-fluoro-4-naphthalen-2-ylphenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-fluorophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine |
| SMILES | CC1(C)c2cc(N(c3ccccc3)c3ccc(-c4ccc5ccccc5c4)cc3F)ccc2-c2ccc3cc(N(c4ccccc4)c4ccc(-c5ccc6ccccc6c5)cc4F)ccc3c21.CC1(C)c2cc(N(c3ccccc3)c3ccccc3F)ccc2-c2ccc3cc(N(c4ccccc4)c4ccccc4F)ccc3c21.[C-]#[N+]c1ccccc1N(c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc2c(c1)C(C)(C)c1c-2ccc2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc3[N+]#[C-])ccc12.[C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1c-2ccc2cc(N(c3ccccc3)c3ccccc3[N+]#[C-])ccc12 |
| InChI | InChI=1S/C65H44N4.C63H44F2N2.C45H32N4.C43H32F2N2/c1-65(2)59-42-55(69(63-20-12-10-18-61(63)67-4)53-32-27-46(28-33-53)50-24-22-44-14-6-8-16-48(44)40-50)35-38-57(59)58-36-29-51-41-54(34-37-56(51)64(58)65)68(62-19-11-9-17-60(62)66-3)52-30-25-45(26-31-52)49-23-21-43-13-5-7-15-47(43)39-49;1-63(2)57-40-53(67(51-19-7-4-8-20-51)61-34-27-48(39-59(61)65)46-24-22-42-14-10-12-16-44(42)36-46)29-32-55(57)56-30-25-49-37-52(28-31-54(49)62(56)63)66(50-17-5-3-6-18-50)60-33-26-47(38-58(60)64)45-23-21-41-13-9-11-15-43(41)35-45;1-45(2)39-30-35(49(33-17-9-6-10-18-33)43-22-14-12-20-41(43)47-4)25-28-37(39)38-26-23-31-29-34(24-27-36(31)44(38)45)48(32-15-7-5-8-16-32)42-21-13-11-19-40(42)46-3;1-43(2)37-28-33(47(31-15-7-4-8-16-31)41-20-12-10-18-39(41)45)23-26-35(37)36-24-21-29-27-32(22-25-34(29)42(36)43)46(30-13-5-3-6-14-30)40-19-11-9-17-38(40)44/h5-42H,1-2H3;3-40H,1-2H3;5-30H,1-2H3;3-28H,1-2H3 |
| InChIKey | GUOLXWJAIRFCPS-UHFFFAOYSA-N |
| XLogP | 62.38 |
| TPSA | 43.36 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 232 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2991.67 |
| LogP ≤ 5 | 62.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|