C215H129N16O4S3Se+ — CID 159412479
2-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-5-phenylpyrido[4,3-b]indol-2-ium;2-[7-(8-dibenzothiophen-4-yldibenzofuran-2-yl)dibenzoselenophen-2-yl]-1,3,4-thiadiazole;9-[8-(3,6-dipyridin-2-ylcarbazol-9-yl)dibenzofuran-2-yl]-3,6-dipyridin-2-ylcarbazole;3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole (PubChem CID 159412479) has the molecular formula C215H129N16O4S3Se+ and a molecular weight of 3175.67 g/mol. Its IUPAC name is 2-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-5-phenylpyrido[4,3-b]indol-2-ium;2-[7-(8-dibenzothiophen-4-yldibenzofuran-2-yl)dibenzoselenophen-2-yl]-1,3,4-thiadiazole;9-[8-(3,6-dipyridin-2-ylcarbazol-9-yl)dibenzofuran-2-yl]-3,6-dipyridin-2-ylcarbazole;3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole.
| Compound Name | 2-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-5-phenylpyrido[4,3-b]indol-2-ium;2-[7-(8-dibenzothiophen-4-yldibenzofuran-2-yl)dibenzoselenophen-2-yl]-1,3,4-thiadiazole;9-[8-(3,6-dipyridin-2-ylcarbazol-9-yl)dibenzofuran-2-yl]-3,6-dipyridin-2-ylcarbazole;3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole |
|---|---|
| PubChem CID | 159412479 |
| Molecular Formula | C215H129N16O4S3Se+ |
| Molecular Weight | 3175.67 g/mol |
| Exact Mass | 3173.87 |
| IUPAC Name | 2-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-5-phenylpyrido[4,3-b]indol-2-ium;2-[7-(8-dibenzothiophen-4-yldibenzofuran-2-yl)dibenzoselenophen-2-yl]-1,3,4-thiadiazole;9-[8-(3,6-dipyridin-2-ylcarbazol-9-yl)dibenzofuran-2-yl]-3,6-dipyridin-2-ylcarbazole;3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole |
| SMILES | c1ccc(-c2ccc3c(c2)c2cc(-c4ccccn4)ccc2n3-c2ccc3oc4ccc(-n5c6ccc(-c7ccccn7)cc6c6cc(-c7ccccn7)ccc65)cc4c3c2)nc1.c1ccc(-n2c3ccccc3c3c[n+](-c4ccc5oc6ccc(-n7c8ccc(-c9ccccc9-c9ccccn9)cc8c8cc(-c9ccccc9-c9ccccn9)ccc87)cc6c5c4)ccc32)cc1.c1ccc2c(c1)sc1c(-c3ccc4oc5ccc(-c6ccc7c(c6)[se]c6ccc(-c8nncs8)cc67)cc5c4c3)cccc12.c1cncc(-c2ccccc2-c2ccc3sc4ccc(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(-c%10ccccc%10-c%10cccnc%10)ccc98)cc7c6c5)cc4c3c2)c1 |
| InChI | InChI=1S/C63H40N5O.C58H35N3OS.C56H34N6O.C38H20N2OS2Se/c1-2-14-43(15-3-1)67-58-23-9-8-20-50(58)55-40-66(35-32-61(55)67)44-26-30-62-53(38-44)54-39-45(27-31-63(54)69-62)68-59-28-24-41(46-16-4-6-18-48(46)56-21-10-12-33-64-56)36-51(59)52-37-42(25-29-60(52)68)47-17-5-7-19-49(47)57-22-11-13-34-65-57;1-3-13-45(40-9-7-27-59-34-40)43(11-1)38-17-22-54-48(31-38)47-15-5-6-16-53(47)61(54)42-21-24-56-50(33-42)49-29-36(18-23-55(49)62-56)37-19-25-57-51(30-37)52-32-39(20-26-58(52)63-57)44-12-2-4-14-46(44)41-10-8-28-60-35-41;1-5-25-57-47(9-1)35-13-19-51-41(29-35)42-30-36(48-10-2-6-26-58-48)14-20-52(42)61(51)39-17-23-55-45(33-39)46-34-40(18-24-56(46)63-55)62-53-21-15-37(49-11-3-7-27-59-49)31-43(53)44-32-38(16-22-54(44)62)50-12-4-8-28-60-50;1-2-7-34-26(4-1)28-6-3-5-25(37(28)43-34)23-10-14-33-30(17-23)29-16-21(9-13-32(29)41-33)22-8-12-27-31-18-24(38-40-39-20-42-38)11-15-35(31)44-36(27)19-22/h1-40H;1-35H;1-34H;1-20H/q+1;;; |
| InChIKey | ZTXYOSIWXGPQDV-UHFFFAOYSA-N |
| XLogP | 56.89 |
| TPSA | 209.99 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 239 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3175.67 |
| LogP ≤ 5 | 56.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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