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

C24H23BO3 — CID 169059379

IUPAC4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(B4OC(C)(C)C(C)(C)O4)cc23)c([2H])c1[2H]
InChIInChI=1S/C24H23BO3/c1-23(2)24(3,4)28-25(27-23)17-13-14-21-20(15-17)19-12-8-11-18(22(19)26-21)16-9-6-5-7-10-16/h5-15H,1-4H3/i5D,6D,7D,9D,10D
InChIKeyDMSRAIQJNVSJJY-KYOVOWBJSA-N
MW375.29 g/mol
LogP5.55
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane (PubChem CID 169059379) has the molecular formula C24H23BO3 and a molecular weight of 375.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane
PubChem CID169059379
Molecular FormulaC24H23BO3
Molecular Weight375.29 g/mol
Exact Mass375.21
IUPAC Name4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(B4OC(C)(C)C(C)(C)O4)cc23)c([2H])c1[2H]
InChIInChI=1S/C24H23BO3/c1-23(2)24(3,4)28-25(27-23)17-13-14-21-20(15-17)19-12-8-11-18(22(19)26-21)16-9-6-5-7-10-16/h5-15H,1-4H3/i5D,6D,7D,9D,10D
InChIKeyDMSRAIQJNVSJJY-KYOVOWBJSA-N
XLogP5.55
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840804
4-(4-bromophenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;4-(2,3,4,5,6-pentadeuteriophenyl)-6-[4-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]phenyl]dibenzofuran;4,4,5,5-tetramethyl-2-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]-1,3,2-dioxaborolane
CID 159949423
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 168769734
6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662499
2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840891
2-[4-[1-(1-dibenzofuran-4-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149342660
6-(4-chlorophenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171722122
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 165169832
2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168769980
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002793
4,4,5,5-tetramethyl-2-(6-naphtho[2,3-b][1]benzofuran-9-yldibenzofuran-4-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(7-naphtho[3,2-b][1]benzofuran-8-yldibenzofuran-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(8-naphtho[7,6-b][1]benzofuran-7-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 158464335

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane (CID 169059379) is 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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)dibenzofuran-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(B4OC(C)(C)C(C)(C)O4)cc23)c([2H])c1[2H].
What is the InChIKey of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane?
The InChIKey is DMSRAIQJNVSJJY-KYOVOWBJSA-N. The full InChI is InChI=1S/C24H23BO3/c1-23(2)24(3,4)28-25(27-23)17-13-14-21-20(15-17)19-12-8-11-18(22(19)26-21)16-9-6-5-7-10-16/h5-15H,1-4H3/i5D,6D,7D,9D,10D.
What are the key properties of 4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane has a molecular weight of 375.29 g/mol, XLogP of 5.55, 2 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)dibenzofuran-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 169059379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).