4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane

C28H25BO3 — CID 177271256

IUPAC4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c6ccccc6oc5c4c3)cc2)OC1(C)C
InChIInChI=1S/C28H25BO3/c1-27(2)28(3,4)32-29(31-27)21-14-11-18(12-15-21)20-10-9-19-13-16-23-22-7-5-6-8-25(22)30-26(23)24(19)17-20/h5-17H,1-4H3
InChIKeyHVQZUJXDSWUTCZ-UHFFFAOYSA-N
MW420.32 g/mol
LogP6.71
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane (PubChem CID 177271256) has the molecular formula C28H25BO3 and a molecular weight of 420.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
PubChem CID177271256
Molecular FormulaC28H25BO3
Molecular Weight420.32 g/mol
Exact Mass420.19
IUPAC Name4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c6ccccc6oc5c4c3)cc2)OC1(C)C
InChIInChI=1S/C28H25BO3/c1-27(2)28(3,4)32-29(31-27)21-14-11-18(12-15-21)20-10-9-19-13-16-23-22-7-5-6-8-25(22)30-26(23)24(19)17-20/h5-17H,1-4H3
InChIKeyHVQZUJXDSWUTCZ-UHFFFAOYSA-N
XLogP6.71
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 56.71
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

4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
2-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449572
2-(10-bromoanthracen-9-yl)dibenzofuran;2-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;4,4,5,5-tetramethyl-2-(4-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 167675442
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
2-[4-[1-(1-dibenzofuran-4-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149342660
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784197
4,4,5,5-tetramethyl-2-naphtho[3,2-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 131744275
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
CID 140853408

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane (CID 177271256) is 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc4ccc5c6ccccc6oc5c4c3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane?
The InChIKey is HVQZUJXDSWUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BO3/c1-27(2)28(3,4)32-29(31-27)21-14-11-18(12-15-21)20-10-9-19-13-16-23-22-7-5-6-8-25(22)30-26(23)24(19)17-20/h5-17H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane has a molecular weight of 420.32 g/mol, XLogP of 6.71, 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-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 177271256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).