About cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (PubChem CID 58202756) has the molecular formula C46H54Si2
and a molecular weight of 663.11 g/mol. Its IUPAC name is cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.
Molecular Properties
| Compound Name | cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane |
|---|
| PubChem CID | 58202756 |
|---|
| Molecular Formula | C46H54Si2 |
|---|
| Molecular Weight | 663.11 g/mol |
|---|
| Exact Mass | 662.38 |
|---|
| IUPAC Name | cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane |
|---|
| SMILES | CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C2CCC2)c2cc3ccccc3cc12)(C(C)C)C1CCC1 |
|---|
| InChI | InChI=1S/C46H54Si2/c1-31(2)47(32(3)4,39-19-13-20-39)25-23-41-43-27-35-15-9-11-17-37(35)29-45(43)42(46-30-38-18-12-10-16-36(38)28-44(41)46)24-26-48(33(5)6,34(7)8)40-21-14-22-40/h9-12,15-18,27-34,39-40H,13-14,19-22H2,1-8H3 |
|---|
| InChIKey | PTFFCXSTFQSVDX-UHFFFAOYSA-N |
|---|
| XLogP | 13.73 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 663.11 |
| LogP ≤ 5 | 13.73 |
| 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'} |
|---|
Analyze cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The IUPAC name of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (CID 58202756) is cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.
What is the SMILES notation for cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The canonical SMILES for cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C2CCC2)c2cc3ccccc3cc12)(C(C)C)C1CCC1.
What is the InChIKey of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The InChIKey is PTFFCXSTFQSVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Si2/c1-31(2)47(32(3)4,39-19-13-20-39)25-23-41-43-27-35-15-9-11-17-37(35)29-45(43)42(46-30-38-18-12-10-16-36(38)28-44(41)46)24-26-48(33(5)6,34(7)8)40-21-14-22-40/h9-12,15-18,27-34,39-40H,13-14,19-22H2,1-8H3.
What are the key properties of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane has a molecular weight of 663.11 g/mol, XLogP of 13.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is sourced from PubChem (CID 58202756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).