C272H166O3S3 — CID 160693939
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzofuran;4-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;2-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene (PubChem CID 160693939) has the molecular formula C272H166O3S3 and a molecular weight of 3578.52 g/mol. Its IUPAC name is 2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzofuran;4-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;2-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene.
| Compound Name | 2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzofuran;4-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;2-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene |
|---|---|
| PubChem CID | 160693939 |
| Molecular Formula | C272H166O3S3 |
| Molecular Weight | 3578.52 g/mol |
| Exact Mass | 3575.20 |
| IUPAC Name | 2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzofuran;4-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;2-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene |
| SMILES | c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2c3ccccc3c(-c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1.c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2c3ccccc3c(-c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1.c1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccccc34)ccc12.c1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccccc34)ccc12.c1ccc2c(c1)ccc1ccc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc34)cc12.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4ccccc34)ccc2c1 |
| InChI | InChI=1S/2C46H28O.3C46H28S.C42H26O/c1-2-13-35-29(10-1)20-21-32-27-34(22-24-36(32)35)46-40-17-5-3-15-38(40)45(39-16-4-6-18-41(39)46)33-12-9-11-30(26-33)31-23-25-44-42(28-31)37-14-7-8-19-43(37)47-44;1-2-11-34-29(10-1)20-21-31-24-27-33(28-42(31)34)45-39-15-5-3-13-37(39)44(38-14-4-6-16-40(38)45)32-25-22-30(23-26-32)35-17-9-18-41-36-12-7-8-19-43(36)47-46(35)41;1-2-13-35-29(10-1)20-21-32-27-34(22-24-36(32)35)46-40-17-5-3-15-38(40)45(39-16-4-6-18-41(39)46)33-12-9-11-30(26-33)31-23-25-44-42(28-31)37-14-7-8-19-43(37)47-44;1-2-11-34-29(10-1)22-25-32-28-33(26-27-35(32)34)45-40-15-5-3-13-38(40)44(39-14-4-6-16-41(39)45)31-23-20-30(21-24-31)36-17-9-18-42-37-12-7-8-19-43(37)47-46(36)42;1-2-10-35-30(9-1)19-22-33-27-34(23-25-36(33)35)46-40-14-5-3-12-38(40)45(39-13-4-6-15-41(39)46)31-20-17-29(18-21-31)32-24-26-44-42(28-32)37-11-7-8-16-43(37)47-44;1-2-10-30-25-32(22-19-27(30)9-1)42-36-14-5-3-12-34(36)41(35-13-4-6-15-37(35)42)29-20-17-28(18-21-29)31-23-24-40-38(26-31)33-11-7-8-16-39(33)43-40/h5*1-28H;1-26H |
| InChIKey | RPTNYTIQRYVCPK-UHFFFAOYSA-N |
| XLogP | 79.45 |
| TPSA | 39.42 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 278 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3578.52 |
| LogP ≤ 5 | 79.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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