C208H138N18O3 — CID 161274257
3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (PubChem CID 161274257) has the molecular formula C208H138N18O3 and a molecular weight of 2937.51 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.
| Compound Name | 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile |
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| PubChem CID | 161274257 |
| Molecular Formula | C208H138N18O3 |
| Molecular Weight | 2937.51 g/mol |
| Exact Mass | 2935.12 |
| IUPAC Name | 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile |
| SMILES | [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)cc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21 |
| InChI | InChI=1S/C62H35N5O.C58H43N5O.C46H36N4O.C42H24N4/c1-64-51-29-24-42(37-63)60(66-54-30-25-40(38-14-4-2-5-15-38)34-48(54)49-35-41(26-31-55(49)66)39-16-6-3-7-17-39)61(51)67-56-32-27-43(65-52-21-11-8-18-44(52)45-19-9-12-22-53(45)65)36-50(56)59-57(67)33-28-47-46-20-10-13-23-58(46)68-62(47)59;1-57(2,3)35-20-24-47-42(30-35)43-31-36(58(4,5)6)21-25-48(43)62(47)51-28-34(33-59)29-52(55(51)60-7)63-49-26-22-37(61-45-17-11-8-14-38(45)39-15-9-12-18-46(39)61)32-44(49)54-50(63)27-23-41-40-16-10-13-19-53(40)64-56(41)54;1-45(2,3)28-17-21-37-33(24-28)34-25-29(46(4,5)6)18-22-38(34)49(37)42-27(26-47)16-20-35(48-7)43(42)50-36-14-10-8-13-32(36)41-39(50)23-19-31-30-12-9-11-15-40(30)51-44(31)41;1-44-35-24-30(26-43)40(45-36-17-9-7-15-32(36)33-16-8-10-18-37(33)45)25-41(35)46-38-21-20-29(27-11-3-2-4-12-27)23-34(38)42-31-14-6-5-13-28(31)19-22-39(42)46/h2-36H;8-32H,1-6H3;8-25H,1-6H3;2-25H |
| InChIKey | VEFNONRBBBHENB-UHFFFAOYSA-N |
| XLogP | 56.45 |
| TPSA | 201.32 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 229 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2937.51 |
| LogP ≤ 5 | 56.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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