C243H198 — CID 162218969
7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene (PubChem CID 162218969) has the molecular formula C243H198 and a molecular weight of 3118.26 g/mol. Its IUPAC name is 7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene.
| Compound Name | 7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene |
|---|---|
| PubChem CID | 162218969 |
| Molecular Formula | C243H198 |
| Molecular Weight | 3118.26 g/mol |
| Exact Mass | 3115.55 |
| IUPAC Name | 7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene |
| SMILES | CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)cc(c1)c2c34.CC(C)(C)c1cc2ccc3ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)c4ccc(c1)c2c34.CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)ccc1-2.CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc5cccc6ccc7cccc4c7c65)cc3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc21.Cc1cc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43 |
| InChI | InChI=1S/C45H42.C42H36.2C41H34.2C37H26/c1-43(2,3)33-21-30-17-18-31-22-34(44(4,5)6)26-38-37(24-32(23-33)41(30)42(31)38)28-15-13-27(14-16-28)29-19-20-36-35-11-9-10-12-39(35)45(7,8)40(36)25-29;1-25-21-36(35-20-17-30-23-31(41(2,3)4)22-29-16-18-32(25)40(35)39(29)30)27-13-11-26(12-14-27)28-15-19-34-33-9-7-8-10-37(33)42(5,6)38(34)24-28;1-40(2,3)31-18-22-34-33-20-17-30(23-36(33)41(4,5)37(34)24-31)25-9-11-26(12-10-25)32-19-15-29-14-13-27-7-6-8-28-16-21-35(32)39(29)38(27)28;1-40(2,3)31-22-29-15-14-27-16-19-32(35-21-18-30(23-31)38(29)39(27)35)26-12-10-25(11-13-26)28-17-20-34-33-8-6-7-9-36(33)41(4,5)37(34)24-28;1-37(2)33-12-4-3-10-29(33)30-20-19-27(22-34(30)37)23-13-15-24(16-14-23)32-21-28-9-5-7-25-17-18-26-8-6-11-31(32)36(26)35(25)28;1-37(2)33-9-4-3-8-30(33)31-20-18-28(22-34(31)37)23-10-12-24(13-11-23)29-19-16-27-15-14-25-6-5-7-26-17-21-32(29)36(27)35(25)26/h9-26H,1-8H3;7-24H,1-6H3;2*6-24H,1-5H3;2*3-22H,1-2H3 |
| InChIKey | ZTWAKEGMBDXVSF-UHFFFAOYSA-N |
| XLogP | 68.14 |
| TPSA | 0.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | |
| Rotatable Bonds | 12 |
| Heavy Atoms | 243 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3118.26 |
| LogP ≤ 5 | 68.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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