2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H25BO3S — CID 155603355

IUPAC2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)sc3ccccc34)c3c2oc2ccccc23)OC1(C)C
InChIInChI=1S/C30H25BO3S/c1-29(2)30(3,4)34-31(33-29)23-16-15-19(27-22-10-5-7-11-24(22)32-28(23)27)18-13-14-21-20-9-6-8-12-25(20)35-26(21)17-18/h5-17H,1-4H3
InChIKeyHMGIJMMQAUKABY-UHFFFAOYSA-N
MW476.41 g/mol
LogP7.92
Rot. Bonds2

About 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155603355) has the molecular formula C30H25BO3S and a molecular weight of 476.41 g/mol. Its IUPAC name is 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155603355
Molecular FormulaC30H25BO3S
Molecular Weight476.41 g/mol
Exact Mass476.16
IUPAC Name2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)sc3ccccc34)c3c2oc2ccccc23)OC1(C)C
InChIInChI=1S/C30H25BO3S/c1-29(2)30(3,4)34-31(33-29)23-16-15-19(27-22-10-5-7-11-24(22)32-28(23)27)18-13-14-21-20-9-6-8-12-25(20)35-26(21)17-18/h5-17H,1-4H3
InChIKeyHMGIJMMQAUKABY-UHFFFAOYSA-N
XLogP7.92
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078013
2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002793
2,4-di(dibenzothiophen-3-yl)-6-[8-(4-dibenzothiophen-3-yldibenzofuran-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 165166709
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
12-[7-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122415855
2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 163956699
2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079372
2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164999247
4,4,5,5-tetramethyl-2-(4-methyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 155603276
4,4,5,5-tetramethyl-2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604

Frequently Asked Questions

What is the IUPAC name of 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155603355) is 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc4c(c3)sc3ccccc34)c3c2oc2ccccc23)OC1(C)C.
What is the InChIKey of 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HMGIJMMQAUKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BO3S/c1-29(2)30(3,4)34-31(33-29)23-16-15-19(27-22-10-5-7-11-24(22)32-28(23)27)18-13-14-21-20-9-6-8-12-25(20)35-26(21)17-18/h5-17H,1-4H3.
What are the key properties of 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 476.41 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155603355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).