2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H27BO3S — CID 164999247

IUPAC2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(-c3ccc4sc5ccccc5c4c3)ccc3oc4cc5ccccc5cc4c23)OC1(C)C
InChIInChI=1S/C34H27BO3S/c1-33(2)34(3,4)38-35(37-33)32-23(22-13-16-30-25(18-22)24-11-7-8-12-29(24)39-30)14-15-27-31(32)26-17-20-9-5-6-10-21(20)19-28(26)36-27/h5-19H,1-4H3
InChIKeyYEKWXKYMYCDYJA-UHFFFAOYSA-N
MW526.47 g/mol
LogP9.07
Rot. Bonds2

About 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164999247) has the molecular formula C34H27BO3S and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164999247
Molecular FormulaC34H27BO3S
Molecular Weight526.47 g/mol
Exact Mass526.18
IUPAC Name2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(-c3ccc4sc5ccccc5c4c3)ccc3oc4cc5ccccc5cc4c23)OC1(C)C
InChIInChI=1S/C34H27BO3S/c1-33(2)34(3,4)38-35(37-33)32-23(22-13-16-30-25(18-22)24-11-7-8-12-29(24)39-30)14-15-27-31(32)26-17-20-9-5-6-10-21(20)19-28(26)36-27/h5-19H,1-4H3
InChIKeyYEKWXKYMYCDYJA-UHFFFAOYSA-N
XLogP9.07
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 59.07
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

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene
CID 162700659
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631
4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
CID 174362986
2-dibenzothiophen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 164989697
2-dibenzothiophen-2-yl-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 163634296
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155603355
2-[4-(4-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166975065
2-dibenzothiophen-2-yl-4-naphtho[2,3-b][1]benzofuran-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 163634293
2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171439364
2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156675394
7-dibenzothiophen-2-yl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 153303323
5-dibenzothiophen-2-yl-9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 164958738

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164999247) is 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2c(-c3ccc4sc5ccccc5c4c3)ccc3oc4cc5ccccc5cc4c23)OC1(C)C.
What is the InChIKey of 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YEKWXKYMYCDYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BO3S/c1-33(2)34(3,4)38-35(37-33)32-23(22-13-16-30-25(18-22)24-11-7-8-12-29(24)39-30)14-15-27-31(32)26-17-20-9-5-6-10-21(20)19-28(26)36-27/h5-19H,1-4H3.
What are the key properties of 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 526.47 g/mol, XLogP of 9.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164999247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).