C276H197Be2F2N15O14S10Si2Zn5+4 — CID 162218832
diberyllium;bis(benzo[h]quinolin-1-ium-10-olate);2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol);bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);2-(1,3-benzothiazol-2-yl)phenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;bis(2-(6-phenyl-1,3-benzothiazol-2-yl)phenol);2-pyridin-2-ylphenol;bis(2-(6-triphenylsilyl-1,3-benzothiazol-2-yl)phenol);zinc (PubChem CID 162218832) has the molecular formula C276H197Be2F2N15O14S10Si2Zn5+4 and a molecular weight of 4707.51 g/mol. Its IUPAC name is diberyllium;bis(benzo[h]quinolin-1-ium-10-olate);2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol);bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);2-(1,3-benzothiazol-2-yl)phenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;bis(2-(6-phenyl-1,3-benzothiazol-2-yl)phenol);2-pyridin-2-ylphenol;bis(2-(6-triphenylsilyl-1,3-benzothiazol-2-yl)phenol);zinc.
| Compound Name | diberyllium;bis(benzo[h]quinolin-1-ium-10-olate);2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol);bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);2-(1,3-benzothiazol-2-yl)phenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;bis(2-(6-phenyl-1,3-benzothiazol-2-yl)phenol);2-pyridin-2-ylphenol;bis(2-(6-triphenylsilyl-1,3-benzothiazol-2-yl)phenol);zinc |
|---|---|
| PubChem CID | 162218832 |
| Molecular Formula | C276H197Be2F2N15O14S10Si2Zn5+4 |
| Molecular Weight | 4707.51 g/mol |
| Exact Mass | 4695.86 |
| IUPAC Name | diberyllium;bis(benzo[h]quinolin-1-ium-10-olate);2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol);bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);2-(1,3-benzothiazol-2-yl)phenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;bis(2-(6-phenyl-1,3-benzothiazol-2-yl)phenol);2-pyridin-2-ylphenol;bis(2-(6-triphenylsilyl-1,3-benzothiazol-2-yl)phenol);zinc |
| SMILES | CC1(C)c2ccccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21.Oc1ccc(-c2ccc(F)cc2)cc1-c1nc2ccccc2s1.Oc1ccc(-c2ccc(F)cc2)cc1-c1nc2ccccc2s1.Oc1ccccc1-c1ccccn1.Oc1ccccc1-c1nc2ccc(-c3ccccc3)cc2s1.Oc1ccccc1-c1nc2ccc(-c3ccccc3)cc2s1.Oc1ccccc1-c1nc2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2s1.Oc1ccccc1-c1nc2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1ccccc1-c1[nH+]c2ccccc2n1-c1ccccc1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[Zn].[Zn].[Zn].[Zn].[Zn] |
| InChI | InChI=1S/2C31H23NOSSi.2C28H21NOS.2C19H12FNOS.C19H14N2O.2C19H13NOS.2C13H9NOS.2C13H9NO.C11H9NO.2Be.5Zn/c2*33-29-19-11-10-18-27(29)31-32-28-21-20-26(22-30(28)34-31)35(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;2*1-28(2)22-8-4-3-7-19(22)20-13-11-18(16-23(20)28)17-12-14-25(30)21(15-17)27-29-24-9-5-6-10-26(24)31-27;2*20-14-8-5-12(6-9-14)13-7-10-17(22)15(11-13)19-21-16-3-1-2-4-18(16)23-19;22-18-13-7-4-10-15(18)19-20-16-11-5-6-12-17(16)21(19)14-8-2-1-3-9-14;2*21-17-9-5-4-8-15(17)19-20-16-11-10-14(12-18(16)22-19)13-6-2-1-3-7-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;;;;;;;/h2*1-22,33H;2*3-16,30H,1-2H3;2*1-11,22H;1-13,22H;2*1-12,21H;2*1-8,15H;2*1-8,15H;1-8,13H;;;;;;;/q;;;;;;;;;;;;;;2*+2;;;;; |
| InChIKey | HGIYZVUMOZIPFG-UHFFFAOYSA-N |
| XLogP | 61.75 |
| TPSA | 484.93 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 326 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4707.51 |
| LogP ≤ 5 | 61.75 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 35 |