5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C33H36B2N2O8 — CID 140663571

IUPAC5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCC1(C)OB(c2nc3cc(OC(Oc4ccc5oc(B6OC(C)(C)C(C)(C)O6)nc5c4)c4ccccc4)ccc3o2)OC1(C)C
InChIInChI=1S/C33H36B2N2O8/c1-30(2)31(3,4)43-34(42-30)28-36-23-18-21(14-16-25(23)40-28)38-27(20-12-10-9-11-13-20)39-22-15-17-26-24(19-22)37-29(41-26)35-44-32(5,6)33(7,8)45-35/h9-19,27H,1-8H3
InChIKeyBKIIKKIDHAOSPQ-UHFFFAOYSA-N
MW610.28 g/mol
LogP5.72
Rot. Bonds7

About 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 140663571) has the molecular formula C33H36B2N2O8 and a molecular weight of 610.28 g/mol. Its IUPAC name is 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
PubChem CID140663571
Molecular FormulaC33H36B2N2O8
Molecular Weight610.28 g/mol
Exact Mass610.27
IUPAC Name5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCC1(C)OB(c2nc3cc(OC(Oc4ccc5oc(B6OC(C)(C)C(C)(C)O6)nc5c4)c4ccccc4)ccc3o2)OC1(C)C
InChIInChI=1S/C33H36B2N2O8/c1-30(2)31(3,4)43-34(42-30)28-36-23-18-21(14-16-25(23)40-28)38-27(20-12-10-9-11-13-20)39-22-15-17-26-24(19-22)37-29(41-26)35-44-32(5,6)33(7,8)45-35/h9-19,27H,1-8H3
InChIKeyBKIIKKIDHAOSPQ-UHFFFAOYSA-N
XLogP5.72
TPSA107.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.28
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 140663571) is 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is CC1(C)OB(c2nc3cc(OC(Oc4ccc5oc(B6OC(C)(C)C(C)(C)O6)nc5c4)c4ccccc4)ccc3o2)OC1(C)C.
What is the InChIKey of 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The InChIKey is BKIIKKIDHAOSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36B2N2O8/c1-30(2)31(3,4)43-34(42-30)28-36-23-18-21(14-16-25(23)40-28)38-27(20-12-10-9-11-13-20)39-22-15-17-26-24(19-22)37-29(41-26)35-44-32(5,6)33(7,8)45-35/h9-19,27H,1-8H3.
What are the key properties of 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole has a molecular weight of 610.28 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 140663571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).