C169H114BBr2ClIN17O2 — CID 158504602
5-bromo-2-iodopyridine;5-(5-bromo-2-pyridinyl)-7-naphthalen-2-ylindolo[2,3-b]carbazole;2-chloro-4,6-diphenyl-1,3,5-triazine;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-naphthalen-2-ylindolo[2,3-b]carbazole;5-naphthalen-2-yl-7H-indeno[2,1-b]carbazole;7-naphthalen-2-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]indolo[2,3-b]carbazole (PubChem CID 158504602) has the molecular formula C169H114BBr2ClIN17O2 and a molecular weight of 2747.86 g/mol. Its IUPAC name is 5-bromo-2-iodopyridine;5-(5-bromo-2-pyridinyl)-7-naphthalen-2-ylindolo[2,3-b]carbazole;2-chloro-4,6-diphenyl-1,3,5-triazine;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-naphthalen-2-ylindolo[2,3-b]carbazole;5-naphthalen-2-yl-7H-indeno[2,1-b]carbazole;7-naphthalen-2-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]indolo[2,3-b]carbazole.
| Compound Name | 5-bromo-2-iodopyridine;5-(5-bromo-2-pyridinyl)-7-naphthalen-2-ylindolo[2,3-b]carbazole;2-chloro-4,6-diphenyl-1,3,5-triazine;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-naphthalen-2-ylindolo[2,3-b]carbazole;5-naphthalen-2-yl-7H-indeno[2,1-b]carbazole;7-naphthalen-2-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]indolo[2,3-b]carbazole |
|---|---|
| PubChem CID | 158504602 |
| Molecular Formula | C169H114BBr2ClIN17O2 |
| Molecular Weight | 2747.86 g/mol |
| Exact Mass | 2743.65 |
| IUPAC Name | 5-bromo-2-iodopyridine;5-(5-bromo-2-pyridinyl)-7-naphthalen-2-ylindolo[2,3-b]carbazole;2-chloro-4,6-diphenyl-1,3,5-triazine;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-naphthalen-2-ylindolo[2,3-b]carbazole;5-naphthalen-2-yl-7H-indeno[2,1-b]carbazole;7-naphthalen-2-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]indolo[2,3-b]carbazole |
| SMILES | Brc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc6ccccc6c5)c4cc32)nc1.Brc1ccc(I)nc1.CC1(C)OB(c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccc7ccccc7c6)c5cc43)nc2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccc8ccccc8c7)c6cc54)nc3)n2)cc1.c1ccc2c(c1)Cc1cc3c(cc1-2)c1ccccc1n3-c1ccc2ccccc2c1 |
| InChI | InChI=1S/C48H30N6.C39H32BN3O2.C33H20BrN3.C29H19N.C15H10ClN3.C5H3BrIN/c1-3-14-32(15-4-1)46-50-47(33-16-5-2-6-17-33)52-48(51-46)35-24-26-45(49-30-35)54-42-22-12-10-20-38(42)40-28-39-37-19-9-11-21-41(37)53(43(39)29-44(40)54)36-25-23-31-13-7-8-18-34(31)27-36;1-38(2)39(3,4)45-40(44-38)27-18-20-37(41-24-27)43-34-16-10-8-14-30(34)32-22-31-29-13-7-9-15-33(29)42(35(31)23-36(32)43)28-19-17-25-11-5-6-12-26(25)21-28;34-23-14-16-33(35-20-23)37-30-12-6-4-10-26(30)28-18-27-25-9-3-5-11-29(25)36(31(27)19-32(28)37)24-15-13-21-7-1-2-8-22(21)17-24;1-2-8-20-16-23(14-13-19(20)7-1)30-28-12-6-5-11-25(28)27-18-26-22(17-29(27)30)15-21-9-3-4-10-24(21)26;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;6-4-1-2-5(7)8-3-4/h1-30H;5-24H,1-4H3;1-20H;1-14,16-18H,15H2;1-10H;1-3H |
| InChIKey | HKHWLEVTDZVWKF-UHFFFAOYSA-N |
| XLogP | 43.35 |
| TPSA | 181.87 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 193 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2747.86 |
| LogP ≤ 5 | 43.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|