About 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 101432252) has the molecular formula C44H52Br2Si2
and a molecular weight of 796.88 g/mol. Its IUPAC name is 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.
Molecular Properties
| Compound Name | 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane |
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| PubChem CID | 101432252 |
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| Molecular Formula | C44H52Br2Si2 |
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| Molecular Weight | 796.88 g/mol |
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| Exact Mass | 794.20 |
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| IUPAC Name | 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane |
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| SMILES | CC(C)[Si](C#Cc1c2cc3ccc(Br)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C |
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| InChI | InChI=1S/C44H52Br2Si2/c1-27(2)47(28(3)4,29(5)6)19-17-39-41-23-33-13-15-37(45)21-35(33)25-43(41)40(18-20-48(30(7)8,31(9)10)32(11)12)44-26-36-22-38(46)16-14-34(36)24-42(39)44/h13-16,21-32H,1-12H3 |
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| InChIKey | PJCDQBSWJKGMIU-UHFFFAOYSA-N |
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| XLogP | 14.96 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 796.88 |
| LogP ≤ 5 | 14.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (CID 101432252) is 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccc(Br)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is PJCDQBSWJKGMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52Br2Si2/c1-27(2)47(28(3)4,29(5)6)19-17-39-41-23-33-13-15-37(45)21-35(33)25-43(41)40(18-20-48(30(7)8,31(9)10)32(11)12)44-26-36-22-38(46)16-14-34(36)24-42(39)44/h13-16,21-32H,1-12H3.
What are the key properties of 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 796.88 g/mol, XLogP of 14.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,10-dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 101432252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).