C242H151F2N19 — CID 158924191
5-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-4-ylfluoren-2-yl)benzo[a]phenazine;5-[4-(3,5-dipyridin-3-ylphenyl)phenyl]benzo[a]phenazine;5-[3-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine;5-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine (PubChem CID 158924191) has the molecular formula C242H151F2N19 and a molecular weight of 3363.00 g/mol. Its IUPAC name is 5-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-4-ylfluoren-2-yl)benzo[a]phenazine;5-[4-(3,5-dipyridin-3-ylphenyl)phenyl]benzo[a]phenazine;5-[3-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine;5-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine.
| Compound Name | 5-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-4-ylfluoren-2-yl)benzo[a]phenazine;5-[4-(3,5-dipyridin-3-ylphenyl)phenyl]benzo[a]phenazine;5-[3-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine;5-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine |
|---|---|
| PubChem CID | 158924191 |
| Molecular Formula | C242H151F2N19 |
| Molecular Weight | 3363.00 g/mol |
| Exact Mass | 3360.24 |
| IUPAC Name | 5-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)benzo[a]phenazine;5-(9,9-dimethyl-7-pyridin-4-ylfluoren-2-yl)benzo[a]phenazine;5-[4-(3,5-dipyridin-3-ylphenyl)phenyl]benzo[a]phenazine;5-[3-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine;5-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)phenyl]benzo[a]phenazine |
| SMILES | CC1(C)c2cc(-c3ccc(F)nc3F)ccc2-c2ccc(-c3cc4nc5ccccc5nc4c4ccccc34)cc21.CC1(C)c2cc(-c3cccnc3)ccc2-c2ccc(-c3cc4nc5ccccc5nc4c4ccccc34)cc21.CC1(C)c2cc(-c3ccncc3)ccc2-c2ccc(-c3cc4nc5ccccc5nc4c4ccccc34)cc21.[C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(-c4cc5nc6ccccc6nc5c5ccccc45)cc3)ccc1-2.[C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(-c4cc5nc6ccccc6nc5c5ccccc45)c3)ccc1-2.c1cncc(-c2cc(-c3ccc(-c4cc5nc6ccccc6nc5c5ccccc45)cc3)cc(-c3cccnc3)c2)c1 |
| InChI | InChI=1S/2C48H27N3.C38H24N4.C36H23F2N3.2C36H25N3/c1-49-32-22-24-37-36-23-21-30(26-42(36)48(43(37)27-32)40-17-6-4-14-34(40)35-15-5-7-18-41(35)48)29-11-10-12-31(25-29)39-28-46-47(38-16-3-2-13-33(38)39)51-45-20-9-8-19-44(45)50-46;1-49-32-23-25-37-36-24-22-31(26-42(36)48(43(37)27-32)40-14-6-4-11-34(40)35-12-5-7-15-41(35)48)29-18-20-30(21-19-29)39-28-46-47(38-13-3-2-10-33(38)39)51-45-17-9-8-16-44(45)50-46;1-2-10-33-32(9-1)34(22-37-38(33)42-36-12-4-3-11-35(36)41-37)26-15-13-25(14-16-26)29-19-30(27-7-5-17-39-23-27)21-31(20-29)28-8-6-18-40-24-28;1-36(2)28-17-20(22-15-16-33(37)41-35(22)38)11-13-24(28)25-14-12-21(18-29(25)36)27-19-32-34(26-8-4-3-7-23(26)27)40-31-10-6-5-9-30(31)39-32;1-36(2)30-18-22(24-8-7-17-37-21-24)13-15-26(30)27-16-14-23(19-31(27)36)29-20-34-35(28-10-4-3-9-25(28)29)39-33-12-6-5-11-32(33)38-34;1-36(2)30-19-23(22-15-17-37-18-16-22)11-13-26(30)27-14-12-24(20-31(27)36)29-21-34-35(28-8-4-3-7-25(28)29)39-33-10-6-5-9-32(33)38-34/h2*2-28H;1-24H;3-19H,1-2H3;2*3-21H,1-2H3 |
| InChIKey | JIFIPXGAYUWZKB-UHFFFAOYSA-N |
| XLogP | 60.92 |
| TPSA | 227.85 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 263 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3363.00 |
| LogP ≤ 5 | 60.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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