About 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol
3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol (PubChem CID 23583296) has the molecular formula C50H58O2Si2
and a molecular weight of 747.18 g/mol. Its IUPAC name is 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol.
Molecular Properties
| Compound Name | 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol |
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| PubChem CID | 23583296 |
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| Molecular Formula | C50H58O2Si2 |
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| Molecular Weight | 747.18 g/mol |
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| Exact Mass | 746.40 |
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| IUPAC Name | 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol |
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| SMILES | CC(C)[Si](C#Cc1c2cc3ccc(C#CCO)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccc(C#CCO)cc3cc12)(C(C)C)C(C)C |
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| InChI | InChI=1S/C50H58O2Si2/c1-33(2)53(34(3)4,35(5)6)25-21-45-47-29-41-19-17-40(16-14-24-52)28-44(41)32-50(47)46(22-26-54(36(7)8,37(9)10)38(11)12)48-30-42-20-18-39(15-13-23-51)27-43(42)31-49(45)48/h17-20,27-38,51-52H,23-24H2,1-12H3 |
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| InChIKey | ZUTNHVCMNFITCN-UHFFFAOYSA-N |
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| XLogP | 12.13 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 747.18 |
| LogP ≤ 5 | 12.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol (CID 23583296) is 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol is CC(C)[Si](C#Cc1c2cc3ccc(C#CCO)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccc(C#CCO)cc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?
The InChIKey is ZUTNHVCMNFITCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O2Si2/c1-33(2)53(34(3)4,35(5)6)25-21-45-47-29-41-19-17-40(16-14-24-52)28-44(41)32-50(47)46(22-26-54(36(7)8,37(9)10)38(11)12)48-30-42-20-18-39(15-13-23-51)27-43(42)31-49(45)48/h17-20,27-38,51-52H,23-24H2,1-12H3.
What are the key properties of 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?
3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol has a molecular weight of 747.18 g/mol, XLogP of 12.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 23583296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).