2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
C90H60N4O2S8 — CID 91391164
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
SMILESCc1ccc2c(c1)-c1cc(C)ccc1C2(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1.Cc1ccc2c(c1)-c1cc(C)ccc1C2(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C47H30S8.C43H30N4O2/c1-27-7-9-31-29(25-27)30-26-28(2)8-10-32(30)47(31,45-21-19-43(54-45)41-17-15-39(52-41)37-13-11-35(50-37)33-5-3-23-48-33)46-22-20-44(55-46)42-18-16-40(53-42)38-14-12-36(51-38)34-6-4-24-49-34;1-27-13-23-37-35(25-27)36-26-28(2)14-24-38(36)43(37,33-19-15-31(16-20-33)41-46-44-39(48-41)29-9-5-3-6-10-29)34-21-17-32(18-22-34)42-47-45-40(49-42)30-11-7-4-8-12-30/h3-26H,1-2H3;3-26H,1-2H3
InChIKeyQMAOCPICEDYOEX-UHFFFAOYSA-N
MW1486.03 g/mol
LogP27.26
Rot. Bonds14
About 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene (PubChem CID 91391164) has the molecular formula C90H60N4O2S8 and a molecular weight of 1486.03 g/mol. Its IUPAC name is 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene.
Molecular Properties
| Compound Name | 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene |
|---|---|
| PubChem CID | 91391164 |
| Molecular Formula | C90H60N4O2S8 |
| Molecular Weight | 1486.03 g/mol |
| Exact Mass | 1484.25 |
| IUPAC Name | 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene |
| SMILES | Cc1ccc2c(c1)-c1cc(C)ccc1C2(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1.Cc1ccc2c(c1)-c1cc(C)ccc1C2(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 |
| InChI | InChI=1S/C47H30S8.C43H30N4O2/c1-27-7-9-31-29(25-27)30-26-28(2)8-10-32(30)47(31,45-21-19-43(54-45)41-17-15-39(52-41)37-13-11-35(50-37)33-5-3-23-48-33)46-22-20-44(55-46)42-18-16-40(53-42)38-14-12-36(51-38)34-6-4-24-49-34;1-27-13-23-37-35(25-27)36-26-28(2)14-24-38(36)43(37,33-19-15-31(16-20-33)41-46-44-39(48-41)29-9-5-3-6-10-29)34-21-17-32(18-22-34)42-47-45-40(49-42)30-11-7-4-8-12-30/h3-26H,1-2H3;3-26H,1-2H3 |
| InChIKey | QMAOCPICEDYOEX-UHFFFAOYSA-N |
| XLogP | 27.26 |
| TPSA | 77.84 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1486.03 |
| LogP ≤ 5 | 27.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
The IUPAC name of 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene (CID 91391164) is 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene is Cc1ccc2c(c1)-c1cc(C)ccc1C2(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1.Cc1ccc2c(c1)-c1cc(C)ccc1C2(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
The InChIKey is QMAOCPICEDYOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30S8.C43H30N4O2/c1-27-7-9-31-29(25-27)30-26-28(2)8-10-32(30)47(31,45-21-19-43(54-45)41-17-15-39(52-41)37-13-11-35(50-37)33-5-3-23-48-33)46-22-20-44(55-46)42-18-16-40(53-42)38-14-12-36(51-38)34-6-4-24-49-34;1-27-13-23-37-35(25-27)36-26-28(2)14-24-38(36)43(37,33-19-15-31(16-20-33)41-46-44-39(48-41)29-9-5-3-6-10-29)34-21-17-32(18-22-34)42-47-45-40(49-42)30-11-7-4-8-12-30/h3-26H,1-2H3;3-26H,1-2H3.
What are the key properties of 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene has a molecular weight of 1486.03 g/mol, XLogP of 27.26, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,6-dimethyl-9-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[3,6-dimethyl-9-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 91391164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 91391164 — identifiers, structure, computed properties (public domain)
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