4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane

C31H27BO3S — CID 169131617

IUPAC4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
SMILESC=S1c2ccccc2-c2ccc(-c3ccc4oc5cccc(B6OC(C)(C)C(C)(C)O6)c5c4c3)cc21
InChIInChI=1S/C31H27BO3S/c1-30(2)31(3,4)35-32(34-30)24-10-8-11-26-29(24)23-17-19(14-16-25(23)33-26)20-13-15-22-21-9-6-7-12-27(21)36(5)28(22)18-20/h6-18H,5H2,1-4H3
InChIKeyWZEPNDUTQNXQIW-UHFFFAOYSA-N
MW490.43 g/mol
LogP7.65
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane (PubChem CID 169131617) has the molecular formula C31H27BO3S and a molecular weight of 490.43 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
PubChem CID169131617
Molecular FormulaC31H27BO3S
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
SMILESC=S1c2ccccc2-c2ccc(-c3ccc4oc5cccc(B6OC(C)(C)C(C)(C)O6)c5c4c3)cc21
InChIInChI=1S/C31H27BO3S/c1-30(2)31(3,4)35-32(34-30)24-10-8-11-26-29(24)23-17-19(14-16-25(23)33-26)20-13-15-22-21-9-6-7-12-27(21)36(5)28(22)18-20/h6-18H,5H2,1-4H3
InChIKeyWZEPNDUTQNXQIW-UHFFFAOYSA-N
XLogP7.65
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide
CID 169131800
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
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
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
1-chloro-6-triphenylen-2-yldibenzofuran;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane;uranium
CID 158232144
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
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-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
CID 176758625

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane (CID 169131617) is 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane is C=S1c2ccccc2-c2ccc(-c3ccc4oc5cccc(B6OC(C)(C)C(C)(C)O6)c5c4c3)cc21.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
The InChIKey is WZEPNDUTQNXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BO3S/c1-30(2)31(3,4)35-32(34-30)24-10-8-11-26-29(24)23-17-19(14-16-25(23)33-26)20-13-15-22-21-9-6-7-12-27(21)36(5)28(22)18-20/h6-18H,5H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane has a molecular weight of 490.43 g/mol, XLogP of 7.65, 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-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 169131617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).