4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol

C40H46BNO4Si — CID 135670922

About 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol

4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol (PubChem CID 135670922) has the molecular formula C40H46BNO4Si and a molecular weight of 643.71 g/mol. Its IUPAC name is 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol.

Molecular Properties

• Compound Name: 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol
• PubChem CID: 135670922
• Molecular Formula: C40H46BNO4Si
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.33
• IUPAC Name: 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol
• SMILES: C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1=CCB(O)OC1CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1
• InChI: InChI=1S/C40H46BNO4Si/c1-29-25-32(26-30(2)39(29)43)27-33(37-19-13-14-24-42-37)20-21-38-36(22-23-41(44)46-38)31(3)28-45-47(40(4,5)6,34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-19,22,24-27,38,43-44H,3,20-21,23,28H2,1-2,4-6H3/b33-27-
• InChIKey: ZWYCXHPAVBISFO-KGGMANCPSA-N
• XLogP: 7.66
• TPSA: 71.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol?

The IUPAC name of 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol (CID 135670922) is 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol.

What is the SMILES notation for 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol?

The canonical SMILES for 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1=CCB(O)OC1CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1.

What is the InChIKey of 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol?

The InChIKey is ZWYCXHPAVBISFO-KGGMANCPSA-N. The full InChI is InChI=1S/C40H46BNO4Si/c1-29-25-32(26-30(2)39(29)43)27-33(37-19-13-14-24-42-37)20-21-38-36(22-23-41(44)46-38)31(3)28-45-47(40(4,5)6,34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-19,22,24-27,38,43-44H,3,20-21,23,28H2,1-2,4-6H3/b33-27-.

What are the key properties of 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol?

4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol has a molecular weight of 643.71 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol is sourced from PubChem (CID 135670922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).