C153H118B2Br2ClI6N3O4 — CID 157403527
3,6-bis(3-bromophenyl)-4,14,15,17-tetraphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaene;2-chloro-4,6-diphenyl-1,3,5-triazine;1,1-diiodoethane;iodoethane;4,4,5,5-tetramethyl-2-[3-[4,14,15,17-tetraphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-1,3,2-dioxaborolane;1,1,1-triiodoethane (PubChem CID 157403527) has the molecular formula C153H118B2Br2ClI6N3O4 and a molecular weight of 3040.95 g/mol. Its IUPAC name is 3,6-bis(3-bromophenyl)-4,14,15,17-tetraphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaene;2-chloro-4,6-diphenyl-1,3,5-triazine;1,1-diiodoethane;iodoethane;4,4,5,5-tetramethyl-2-[3-[4,14,15,17-tetraphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-1,3,2-dioxaborolane;1,1,1-triiodoethane.
| Compound Name | 3,6-bis(3-bromophenyl)-4,14,15,17-tetraphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaene;2-chloro-4,6-diphenyl-1,3,5-triazine;1,1-diiodoethane;iodoethane;4,4,5,5-tetramethyl-2-[3-[4,14,15,17-tetraphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-1,3,2-dioxaborolane;1,1,1-triiodoethane |
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| PubChem CID | 157403527 |
| Molecular Formula | C153H118B2Br2ClI6N3O4 |
| Molecular Weight | 3040.95 g/mol |
| Exact Mass | 3037.16 |
| IUPAC Name | 3,6-bis(3-bromophenyl)-4,14,15,17-tetraphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaene;2-chloro-4,6-diphenyl-1,3,5-triazine;1,1-diiodoethane;iodoethane;4,4,5,5-tetramethyl-2-[3-[4,14,15,17-tetraphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-1,3,2-dioxaborolane;1,1,1-triiodoethane |
| SMILES | Brc1cccc(-c2cc(-c3ccccc3)c(-c3cccc(Br)c3)c3c4cccc5c6c(-c7ccccc7)cc(-c7ccccc7)c(-c7ccccc7)c6c6cccc(c23)c6c54)c1.CC(I)(I)I.CC(I)I.CC1(C)OB(c2cccc(-c3cc(-c4ccccc4)c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c4c5cccc6c7c(-c8ccccc8)cc(-c8ccccc8)c(-c8ccccc8)c7c7cccc(c34)c7c65)c2)OC1(C)C.CCI.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
| InChI | InChI=1S/C72H60B2O4.C60H36Br2.C15H10ClN3.C2H3I3.C2H4I2.C2H5I/c1-69(2)70(3,4)76-73(75-69)51-35-21-33-49(41-51)60-44-58(46-27-15-10-16-28-46)62(50-34-22-36-52(42-50)74-77-71(5,6)72(7,8)78-74)68-56-40-23-37-53-63(56)64-54(66(60)68)38-24-39-55(64)67-61(48-31-19-12-20-32-48)57(45-25-13-9-14-26-45)43-59(65(53)67)47-29-17-11-18-30-47;61-43-27-13-25-41(33-43)52-36-50(38-19-7-2-8-20-38)54(42-26-14-28-44(62)34-42)60-48-32-15-29-45-55(48)56-46(58(52)60)30-16-31-47(56)59-53(40-23-11-4-12-24-40)49(37-17-5-1-6-18-37)35-51(57(45)59)39-21-9-3-10-22-39;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-2(3,4)5;1-2(3)4;1-2-3/h9-44H,1-8H3;1-36H;1-10H;1H3;2H,1H3;2H2,1H3 |
| InChIKey | BNLJUWCZMNKAQL-UHFFFAOYSA-N |
| XLogP | 46.38 |
| TPSA | 75.59 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 171 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3040.95 |
| LogP ≤ 5 | 46.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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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