4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane

C26H25BO3 — CID 177272003

IUPAC4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c(B4OC(C)(C)C(C)(C)O4)oc3c2)c([2H])c1[2H]
InChIInChI=1S/C26H25BO3/c1-25(2)26(3,4)30-27(29-25)24-23(19-13-9-6-10-14-19)21-16-15-20(17-22(21)28-24)18-11-7-5-8-12-18/h5-17H,1-4H3/i5D,7D,8D,11D,12D
InChIKeyKJVLHNABFQXHNF-HSIOYEJCSA-N
MW401.33 g/mol
LogP6.07
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane (PubChem CID 177272003) has the molecular formula C26H25BO3 and a molecular weight of 401.33 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane
PubChem CID177272003
Molecular FormulaC26H25BO3
Molecular Weight401.33 g/mol
Exact Mass401.22
IUPAC Name4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c(B4OC(C)(C)C(C)(C)O4)oc3c2)c([2H])c1[2H]
InChIInChI=1S/C26H25BO3/c1-25(2)26(3,4)30-27(29-25)24-23(19-13-9-6-10-14-19)21-16-15-20(17-22(21)28-24)18-11-7-5-8-12-18/h5-17H,1-4H3/i5D,7D,8D,11D,12D
InChIKeyKJVLHNABFQXHNF-HSIOYEJCSA-N
XLogP6.07
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177094722
3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
CID 176758668
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174098358
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(4-phenylphenyl)dibenzofuran
CID 167626488
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 164756518
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-7-phenyldibenzofuran
CID 165169699
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane (CID 177272003) is 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c(B4OC(C)(C)C(C)(C)O4)oc3c2)c([2H])c1[2H].
What is the InChIKey of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane?
The InChIKey is KJVLHNABFQXHNF-HSIOYEJCSA-N. The full InChI is InChI=1S/C26H25BO3/c1-25(2)26(3,4)30-27(29-25)24-23(19-13-9-6-10-14-19)21-16-15-20(17-22(21)28-24)18-11-7-5-8-12-18/h5-17H,1-4H3/i5D,7D,8D,11D,12D.
What are the key properties of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane has a molecular weight of 401.33 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 177272003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).