(4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

C33H43BN2O7Si — CID 123261994

About (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123261994) has the molecular formula C33H43BN2O7Si and a molecular weight of 618.61 g/mol. Its IUPAC name is (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

• Compound Name: (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
• PubChem CID: 123261994
• Molecular Formula: C33H43BN2O7Si
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.29
• IUPAC Name: (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
• SMILES: Cc1cc(OCCO[Si](C)(C)C(C)(C)C)nc(C)c1-c1cccc(COc2ccc(B3OC(O)=CN(C)/C=C(/O)O3)cc2)c1
• InChI: InChI=1S/C33H43BN2O7Si/c1-23-18-29(39-16-17-41-44(7,8)33(3,4)5)35-24(2)32(23)26-11-9-10-25(19-26)22-40-28-14-12-27(13-15-28)34-42-30(37)20-36(6)21-31(38)43-34/h9-15,18-21,37-38H,16-17,22H2,1-8H3/b30-20-,31-21?
• InChIKey: PUFJYFHEECXZCT-GYNALDAISA-N
• XLogP: 6.73
• TPSA: 102.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The IUPAC name of (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (CID 123261994) is (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

What is the SMILES notation for (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The canonical SMILES for (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is Cc1cc(OCCO[Si](C)(C)C(C)(C)C)nc(C)c1-c1cccc(COc2ccc(B3OC(O)=CN(C)/C=C(/O)O3)cc2)c1.

What is the InChIKey of (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The InChIKey is PUFJYFHEECXZCT-GYNALDAISA-N. The full InChI is InChI=1S/C33H43BN2O7Si/c1-23-18-29(39-16-17-41-44(7,8)33(3,4)5)35-24(2)32(23)26-11-9-10-25(19-26)22-40-28-14-12-27(13-15-28)34-42-30(37)20-36(6)21-31(38)43-34/h9-15,18-21,37-38H,16-17,22H2,1-8H3/b30-20-,31-21?.

What are the key properties of (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

(4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 618.61 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123261994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).