C233H172N4 — CID 159547632
6-(5a,6-dihydropyren-1-yl)-1-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenylbenzo[g]indole;6-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-(9,9-dimethylfluoren-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-naphthalen-2-yl-1-(4-phenanthren-9-ylphenyl)-2,3-diphenylbenzo[g]indole (PubChem CID 159547632) has the molecular formula C233H172N4 and a molecular weight of 3027.97 g/mol. Its IUPAC name is 6-(5a,6-dihydropyren-1-yl)-1-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenylbenzo[g]indole;6-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-(9,9-dimethylfluoren-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-naphthalen-2-yl-1-(4-phenanthren-9-ylphenyl)-2,3-diphenylbenzo[g]indole.
| Compound Name | 6-(5a,6-dihydropyren-1-yl)-1-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenylbenzo[g]indole;6-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-(9,9-dimethylfluoren-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-naphthalen-2-yl-1-(4-phenanthren-9-ylphenyl)-2,3-diphenylbenzo[g]indole |
|---|---|
| PubChem CID | 159547632 |
| Molecular Formula | C233H172N4 |
| Molecular Weight | 3027.97 g/mol |
| Exact Mass | 3025.36 |
| IUPAC Name | 6-(5a,6-dihydropyren-1-yl)-1-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenylbenzo[g]indole;6-(9,10-ditert-butylanthracen-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-(9,9-dimethylfluoren-2-yl)-2,3-diphenyl-1-pyren-1-ylbenzo[g]indole;6-naphthalen-2-yl-1-(4-phenanthren-9-ylphenyl)-2,3-diphenylbenzo[g]indole |
| SMILES | CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc(-c3cccc4c3ccc3c(-c5ccccc5)c(-c5ccccc5)n(-c5ccc6ccc7cccc8ccc5c6c78)c34)ccc12.CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc(-n3c(-c4ccccc4)c(-c4ccccc4)c4ccc5c(-c6ccc7c8c9c(ccc68)C=CCC9C=C7)cccc5c43)ccc12.CC1(C)c2ccccc2-c2ccc(-c3cccc4c3ccc3c(-c5ccccc5)c(-c5ccccc5)n(-c5ccc6ccc7cccc8ccc5c6c78)c34)cc21.c1ccc(-c2c(-c3ccccc3)n(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3c2ccc2c(-c4ccc5ccccc5c4)cccc23)cc1 |
| InChI | InChI=1S/C62H49N.C62H51N.C55H37N.C54H35N/c1-61(2,3)57-46-23-13-14-24-47(46)58(62(4,5)6)52-37-43(30-32-48(52)57)44-25-16-26-49-45(44)34-35-51-56(38-17-9-7-10-18-38)59(42-19-11-8-12-20-42)63(60(49)51)53-36-31-41-28-27-39-21-15-22-40-29-33-50(53)55(41)54(39)40;1-61(2,3)57-48-23-13-14-24-49(48)58(62(4,5)6)53-37-43(31-34-50(53)57)63-59(42-19-11-8-12-20-42)56(38-17-9-7-10-18-38)52-36-35-46-44(25-16-26-51(46)60(52)63)45-32-29-41-28-27-39-21-15-22-40-30-33-47(45)55(41)54(39)40;1-55(2)47-22-10-9-19-42(47)43-28-26-39(33-48(43)55)40-20-12-21-44-41(40)30-31-46-52(34-13-5-3-6-14-34)53(38-15-7-4-8-16-38)56(54(44)46)49-32-27-37-24-23-35-17-11-18-36-25-29-45(49)51(37)50(35)36;1-3-15-38(16-4-1)52-50-33-32-48-45(42-27-26-36-14-7-8-19-40(36)34-42)24-13-25-49(48)54(50)55(53(52)39-17-5-2-6-18-39)43-30-28-37(29-31-43)51-35-41-20-9-10-21-44(41)46-22-11-12-23-47(46)51/h7-37H,1-6H3;7-20,22-37,39H,21H2,1-6H3;3-33H,1-2H3;1-35H |
| InChIKey | MEZNXVCUHLSUIU-UHFFFAOYSA-N |
| XLogP | 64.85 |
| TPSA | 19.72 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 237 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3027.97 |
| LogP ≤ 5 | 64.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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