C185H151B5F3N3O11 — CID 159620524
2-methyl-5-(4-methylphenyl)-3,3,4-trinaphthalen-2-yl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-nitrophenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-3,3,4,5-tetrakis(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;3,3,4-tris(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 159620524) has the molecular formula C185H151B5F3N3O11 and a molecular weight of 2703.31 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)-3,3,4-trinaphthalen-2-yl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-nitrophenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-3,3,4,5-tetrakis(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;3,3,4-tris(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
| Compound Name | 2-methyl-5-(4-methylphenyl)-3,3,4-trinaphthalen-2-yl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-nitrophenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-3,3,4,5-tetrakis(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;3,3,4-tris(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene |
|---|---|
| PubChem CID | 159620524 |
| Molecular Formula | C185H151B5F3N3O11 |
| Molecular Weight | 2703.31 g/mol |
| Exact Mass | 2702.18 |
| IUPAC Name | 2-methyl-5-(4-methylphenyl)-3,3,4-trinaphthalen-2-yl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-nitrophenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;2-methyl-3,3,4,5-tetrakis(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene;3,3,4-tris(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene |
| SMILES | Cc1ccc(C2=C(c3ccc(C)cc3)[B-](c3ccc(C)cc3)(c3ccc(C)cc3)[O+](C)c3ccccc32)cc1.Cc1ccc(C2=C(c3ccc(F)cc3)[B-](c3ccc(F)cc3)(c3ccc(F)cc3)[O+](C)c3ccccc32)cc1.Cc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)[B-](c3ccc([N+](=O)[O-])cc3)(c3ccc([N+](=O)[O-])cc3)[O+](C)c3ccccc32)cc1.Cc1ccc(C2=C(c3ccc4ccccc4c3)[B-](c3ccc4ccccc4c3)(c3ccc4ccccc4c3)[O+](C)c3ccccc32)cc1.Cc1ccc(C2=C(c3ccccc3)[B-](c3ccccc3)(c3ccccc3)[O+](C)c3ccccc32)cc1 |
| InChI | InChI=1S/C46H35BO.C37H35BO.C34H26BF3O.C34H26BN3O7.C34H29BO/c1-32-19-21-36(22-20-32)45-43-17-9-10-18-44(43)48(2)47(41-27-25-34-12-4-7-15-38(34)30-41,42-28-26-35-13-5-8-16-39(35)31-42)46(45)40-24-23-33-11-3-6-14-37(33)29-40;1-26-10-18-30(19-11-26)36-34-8-6-7-9-35(34)39(5)38(32-22-14-28(3)15-23-32,33-24-16-29(4)17-25-33)37(36)31-20-12-27(2)13-21-31;1-23-7-9-24(10-8-23)33-31-5-3-4-6-32(31)39(2)35(26-13-19-29(37)20-14-26,27-15-21-30(38)22-16-27)34(33)25-11-17-28(36)18-12-25;1-23-7-9-24(10-8-23)33-31-5-3-4-6-32(31)45(2)35(26-13-19-29(20-14-26)37(41)42,27-15-21-30(22-16-27)38(43)44)34(33)25-11-17-28(18-12-25)36(39)40;1-26-22-24-27(25-23-26)33-31-20-12-13-21-32(31)36(2)35(29-16-8-4-9-17-29,30-18-10-5-11-19-30)34(33)28-14-6-3-7-15-28/h3-31H,1-2H3;6-25H,1-5H3;3-22H,1-2H3;3-22H,1-2H3;3-25H,1-2H3 |
| InChIKey | MNVCAAFZMCYCEC-UHFFFAOYSA-N |
| XLogP | 40.34 |
| TPSA | 142.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 207 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2703.31 |
| LogP ≤ 5 | 40.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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