C246H154N6O2S2 — CID 159718150
9-dibenzofuran-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzofuran-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-phenyl-3-[3-[3-(1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]carbazol-9-yl]carbazole (PubChem CID 159718150) has the molecular formula C246H154N6O2S2 and a molecular weight of 3290.11 g/mol. Its IUPAC name is 9-dibenzofuran-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzofuran-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-phenyl-3-[3-[3-(1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]carbazol-9-yl]carbazole.
| Compound Name | 9-dibenzofuran-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzofuran-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-phenyl-3-[3-[3-(1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]carbazol-9-yl]carbazole |
|---|---|
| PubChem CID | 159718150 |
| Molecular Formula | C246H154N6O2S2 |
| Molecular Weight | 3290.11 g/mol |
| Exact Mass | 3287.16 |
| IUPAC Name | 9-dibenzofuran-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzofuran-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-phenyl-3-[3-[3-(1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]carbazol-9-yl]carbazole |
| SMILES | C1=Cc2c(c3c(c4ccccc24)C=CC(c2cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c2)C3)CC1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccccc4c3c2)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2oc2ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2sc2ccccc23)c1 |
| InChI | InChI=1S/C54H38N2.2C48H29NO.2C48H29NS/c1-2-15-39(16-3-1)55-51-23-10-9-22-47(51)50-34-40(27-30-54(50)55)56-52-24-11-8-21-46(52)49-33-38(26-29-53(49)56)36-14-12-13-35(31-36)37-25-28-45-43-19-5-4-17-41(43)42-18-6-7-20-44(42)48(45)32-37;1-2-15-36-34(13-1)35-14-3-4-16-37(35)42-28-32(23-25-38(36)42)30-11-9-12-31(27-30)33-24-26-45-43(29-33)39-17-5-7-20-44(39)49(45)46-21-10-19-41-40-18-6-8-22-47(40)50-48(41)46;1-2-14-37-35(12-1)36-13-3-4-15-38(36)42-27-32(20-23-39(37)42)30-10-9-11-31(26-30)33-21-24-46-43(28-33)40-16-5-7-18-45(40)49(46)34-22-25-48-44(29-34)41-17-6-8-19-47(41)50-48;1-2-15-36-34(13-1)35-14-3-4-16-37(35)42-28-32(23-25-38(36)42)30-11-9-12-31(27-30)33-24-26-45-43(29-33)39-17-5-7-20-44(39)49(45)46-21-10-19-41-40-18-6-8-22-47(40)50-48(41)46;1-2-14-37-35(12-1)36-13-3-4-15-38(36)42-27-32(20-23-39(37)42)30-10-9-11-31(26-30)33-21-24-46-43(28-33)40-16-5-7-18-45(40)49(46)34-22-25-48-44(29-34)41-17-6-8-19-47(41)50-48/h1-6,8-19,21-31,33-34,37H,7,20,32H2;4*1-29H |
| InChIKey | MZRORHSSYSRWRH-UHFFFAOYSA-N |
| XLogP | 68.86 |
| TPSA | 55.86 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 256 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3290.11 |
| LogP ≤ 5 | 68.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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