About 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol (PubChem CID 87430945) has the molecular formula C59H56N2O4
and a molecular weight of 857.11 g/mol. Its IUPAC name is 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol.
Molecular Properties
| Compound Name | 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol |
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| PubChem CID | 87430945 |
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| Molecular Formula | C59H56N2O4 |
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| Molecular Weight | 857.11 g/mol |
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| Exact Mass | 856.42 |
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| IUPAC Name | 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol |
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| SMILES | C#Cc1c(C23CC4CC(CC(C4)C2)C3)ccc2c1C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1cc(C34CC5CC(CC(C5)C3)C4)ccc1-2 |
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| InChI | InChI=1S/C59H56N2O4/c1-2-47-50(58-31-37-22-38(32-58)24-39(23-37)33-58)16-15-49-48-14-7-42(57-28-34-19-35(29-57)21-36(20-34)30-57)25-51(48)59(56(47)49,40-3-8-43(9-4-40)64-45-12-17-52(60)54(62)26-45)41-5-10-44(11-6-41)65-46-13-18-53(61)55(63)27-46/h1,3-18,25-27,34-39,62-63H,19-24,28-33,60-61H2 |
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| InChIKey | LQPUFWWAVVZJPL-UHFFFAOYSA-N |
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| XLogP | 13.13 |
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| TPSA | 110.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 857.11 |
| LogP ≤ 5 | 13.13 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
The IUPAC name of 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol (CID 87430945) is 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
The canonical SMILES for 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol is C#Cc1c(C23CC4CC(CC(C4)C2)C3)ccc2c1C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1cc(C34CC5CC(CC(C5)C3)C4)ccc1-2.
What is the InChIKey of 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
The InChIKey is LQPUFWWAVVZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56N2O4/c1-2-47-50(58-31-37-22-38(32-58)24-39(23-37)33-58)16-15-49-48-14-7-42(57-28-34-19-35(29-57)21-36(20-34)30-57)25-51(48)59(56(47)49,40-3-8-43(9-4-40)64-45-12-17-52(60)54(62)26-45)41-5-10-44(11-6-41)65-46-13-18-53(61)55(63)27-46/h1,3-18,25-27,34-39,62-63H,19-24,28-33,60-61H2.
What are the key properties of 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol has a molecular weight of 857.11 g/mol, XLogP of 13.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol is sourced from PubChem (CID 87430945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).