C237H191B3N6O5 — CID 161363559
10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-fluorene];10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-xanthene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-xanthene];3-(9-phenylcarbazol-3-yl)-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole (PubChem CID 161363559) has the molecular formula C237H191B3N6O5 and a molecular weight of 3235.61 g/mol. Its IUPAC name is 10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-fluorene];10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-xanthene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-xanthene];3-(9-phenylcarbazol-3-yl)-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole.
| Compound Name | 10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-fluorene];10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-xanthene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-xanthene];3-(9-phenylcarbazol-3-yl)-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole |
|---|---|
| PubChem CID | 161363559 |
| Molecular Formula | C237H191B3N6O5 |
| Molecular Weight | 3235.61 g/mol |
| Exact Mass | 3233.52 |
| IUPAC Name | 10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-fluorene];10-[10-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-3-(2,7-dimethylspiro[acridine-9,9'-xanthene]-10-yl)benzo[b][1,4]benzoxaborinin-7-yl]-2,7-dimethylspiro[acridine-9,9'-xanthene];3-(9-phenylcarbazol-3-yl)-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole |
| SMILES | CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc32)c(C(C)C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2B2c3ccc(N4c5ccc(C)cc5C5(c6ccccc6-c6ccccc65)c5cc(C)ccc54)cc3Oc3cc(N4c5ccc(C)cc5C5(c6ccccc6-c6ccccc65)c5cc(C)ccc54)ccc32)c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2B2c3ccc(N4c5ccc(C)cc5C5(c6ccccc6Oc6ccccc65)c5cc(C)ccc54)cc3Oc3cc(N4c5ccc(C)cc5C5(c6ccccc6Oc6ccccc65)c5cc(C)ccc54)ccc32)c(C)c1 |
| InChI | InChI=1S/C90H71BN2O3.C90H71BN2O.C57H49BN2O/c1-52-30-38-76-70(46-52)89(66-22-11-15-26-80(66)94-81-27-16-12-23-67(81)89)71-47-53(2)31-39-77(71)92(76)62-34-36-74-84(50-62)96-85-51-63(35-37-75(85)91(74)88-64(86-58(7)42-56(5)43-59(86)8)20-19-21-65(88)87-60(9)44-57(6)45-61(87)10)93-78-40-32-54(3)48-72(78)90(73-49-55(4)33-41-79(73)93)68-24-13-17-28-82(68)95-83-29-18-14-25-69(83)90;1-52-30-38-80-74(46-52)89(70-26-15-11-20-64(70)65-21-12-16-27-71(65)89)75-47-53(2)31-39-81(75)92(80)62-34-36-78-84(50-62)94-85-51-63(35-37-79(85)91(78)88-68(86-58(7)42-56(5)43-59(86)8)24-19-25-69(88)87-60(9)44-57(6)45-61(87)10)93-82-40-32-54(3)48-76(82)90(77-49-55(4)33-41-83(77)93)72-28-17-13-22-66(72)67-23-14-18-29-73(67)90;1-35(2)40-32-45(36(3)4)57(46(33-40)37(5)6)58-49-20-12-15-23-55(49)61-56-34-42(26-27-50(56)58)60-52-22-14-11-19-44(52)48-31-39(25-29-54(48)60)38-24-28-53-47(30-38)43-18-10-13-21-51(43)59(53)41-16-8-7-9-17-41/h11-51H,1-10H3;11-51H,1-10H3;7-37H,1-6H3 |
| InChIKey | VPMZBMXHIODQBA-UHFFFAOYSA-N |
| XLogP | 55.83 |
| TPSA | 68.97 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 251 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3235.61 |
| LogP ≤ 5 | 55.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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