2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C20H26B2N2O6 — CID 102413424

IUPAC2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCC1(C)OB(c2nc3cc4oc(B5OC(C)(C)C(C)(C)O5)nc4cc3o2)OC1(C)C
InChIInChI=1S/C20H26B2N2O6/c1-17(2)18(3,4)28-21(27-17)15-23-11-9-14-12(10-13(11)25-15)24-16(26-14)22-29-19(5,6)20(7,8)30-22/h9-10H,1-8H3
InChIKeyFGZPXVUJYLPHKP-UHFFFAOYSA-N
MW412.06 g/mol
LogP2.57
Rot. Bonds2

About 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 102413424) has the molecular formula C20H26B2N2O6 and a molecular weight of 412.06 g/mol. Its IUPAC name is 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID102413424
Molecular FormulaC20H26B2N2O6
Molecular Weight412.06 g/mol
Exact Mass412.20
IUPAC Name2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCC1(C)OB(c2nc3cc4oc(B5OC(C)(C)C(C)(C)O5)nc4cc3o2)OC1(C)C
InChIInChI=1S/C20H26B2N2O6/c1-17(2)18(3,4)28-21(27-17)15-23-11-9-14-12(10-13(11)25-15)24-16(26-14)22-29-19(5,6)20(7,8)30-22/h9-10H,1-8H3
InChIKeyFGZPXVUJYLPHKP-UHFFFAOYSA-N
XLogP2.57
TPSA88.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.06
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 165045125
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 168978098
2-ethenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 123398294
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
CID 131166925
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole
CID 70680390
2,3,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71277159
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine
CID 154676046
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 102413424) is 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is CC1(C)OB(c2nc3cc4oc(B5OC(C)(C)C(C)(C)O5)nc4cc3o2)OC1(C)C.
What is the InChIKey of 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is FGZPXVUJYLPHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26B2N2O6/c1-17(2)18(3,4)28-21(27-17)15-23-11-9-14-12(10-13(11)25-15)24-16(26-14)22-29-19(5,6)20(7,8)30-22/h9-10H,1-8H3.
What are the key properties of 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 412.06 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 102413424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).