C169H99N11O2S4 — CID 157558518
5-[3-[5-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-[2-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[2-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 157558518) has the molecular formula C169H99N11O2S4 and a molecular weight of 2443.90 g/mol. Its IUPAC name is 5-[3-[5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-[2-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[2-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.
| Compound Name | 5-[3-[5-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-[2-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[2-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole |
|---|---|
| PubChem CID | 157558518 |
| Molecular Formula | C169H99N11O2S4 |
| Molecular Weight | 2443.90 g/mol |
| Exact Mass | 2442.69 |
| IUPAC Name | 5-[3-[5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-[2-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[2-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole |
| SMILES | C1=CC=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC(=CN=C5)C6=CC(=CC=C6)N7C8=C(C9=CC=CC=C97)C1=C(C=C8)C2=CC=CC=C2O1)C=CC1=C3OC2=CC=CC=C12.C1=CC=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC(=NC=C5)C6=CC=CC(=N6)C7=CC(=CC=C7)N8C9=C(C1=CC=CC=C18)C1=C(C=C9)C2=CC=CC=C2S1)C=CC1=C3SC2=CC=CC=C12.C1=CC=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC(=NC=C5)C6=NC=CC(=C6)C7=CC(=CC=C7)N8C9=C(C1=CC=CC=C18)C1=C(C=C9)C2=CC=CC=C2S1)C=CC1=C3SC2=CC=CC=C12 |
| InChI | InChI=1S/2C58H34N4S2.C53H31N3O2/c1-5-22-49-44(18-1)55-51(28-26-42-40-16-3-7-24-53(40)63-57(42)55)61(49)38-14-9-12-35(32-38)36-30-31-59-48(34-36)47-21-11-20-46(60-47)37-13-10-15-39(33-37)62-50-23-6-2-19-45(50)56-52(62)29-27-43-41-17-4-8-25-54(41)64-58(43)56;1-5-19-49-45(17-1)55-51(25-23-43-41-15-3-7-21-53(41)63-57(43)55)61(49)39-13-9-11-35(31-39)37-27-29-59-47(33-37)48-34-38(28-30-60-48)36-12-10-14-40(32-36)62-50-20-6-2-18-46(50)56-52(62)26-24-44-42-16-4-8-22-54(42)64-58(44)56;1-5-19-44-42(17-1)50-46(25-23-40-38-15-3-7-21-48(38)57-52(40)50)55(44)36-13-9-11-32(28-36)34-27-35(31-54-30-34)33-12-10-14-37(29-33)56-45-20-6-2-18-43(45)51-47(56)26-24-41-39-16-4-8-22-49(39)58-53(41)51/h2*1-34H;1-31H |
| InChIKey | CEWNQGCBZREHJO-UHFFFAOYSA-N |
| XLogP | — |
| TPSA | 233.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 186 |
| Complexity | 4490 |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2443.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |