7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole

C25H23BN2O3 — CID 176718751

IUPAC7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCC1(C)OB(c2ccccc2-c2cccc3c2nc2oc4ccccc4n23)OC1(C)C
InChIInChI=1S/C25H23BN2O3/c1-24(2)25(3,4)31-26(30-24)18-12-6-5-10-16(18)17-11-9-14-20-22(17)27-23-28(20)19-13-7-8-15-21(19)29-23/h5-15H,1-4H3
InChIKeyVVGIBISXIDWIFA-UHFFFAOYSA-N
MW410.28 g/mol
LogP5.20
Rot. Bonds2

About 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole

7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 176718751) has the molecular formula C25H23BN2O3 and a molecular weight of 410.28 g/mol. Its IUPAC name is 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID176718751
Molecular FormulaC25H23BN2O3
Molecular Weight410.28 g/mol
Exact Mass410.18
IUPAC Name7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCC1(C)OB(c2ccccc2-c2cccc3c2nc2oc4ccccc4n23)OC1(C)C
InChIInChI=1S/C25H23BN2O3/c1-24(2)25(3,4)31-26(30-24)18-12-6-5-10-16(18)17-11-9-14-20-22(17)27-23-28(20)19-13-7-8-15-21(19)29-23/h5-15H,1-4H3
InChIKeyVVGIBISXIDWIFA-UHFFFAOYSA-N
XLogP5.20
TPSA48.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 176718751) is 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole is CC1(C)OB(c2ccccc2-c2cccc3c2nc2oc4ccccc4n23)OC1(C)C.
What is the InChIKey of 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is VVGIBISXIDWIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BN2O3/c1-24(2)25(3,4)31-26(30-24)18-12-6-5-10-16(18)17-11-9-14-20-22(17)27-23-28(20)19-13-7-8-15-21(19)29-23/h5-15H,1-4H3.
What are the key properties of 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 410.28 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 176718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).