2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H29BO4 — CID 174110681

IUPAC2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)oc2cccc(-c4ccccc4-c4ccc5c(c4)oc4ccccc45)c23)OC1(C)C
InChIInChI=1S/C36H29BO4/c1-35(2)36(3,4)41-37(40-35)23-17-19-29-33(21-23)39-31-15-9-13-28(34(29)31)25-11-6-5-10-24(25)22-16-18-27-26-12-7-8-14-30(26)38-32(27)20-22/h5-21H,1-4H3
InChIKeyPDEHGKMJJXYSKO-UHFFFAOYSA-N
MW536.44 g/mol
LogP9.12
Rot. Bonds3

About 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174110681) has the molecular formula C36H29BO4 and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174110681
Molecular FormulaC36H29BO4
Molecular Weight536.44 g/mol
Exact Mass536.22
IUPAC Name2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)oc2cccc(-c4ccccc4-c4ccc5c(c4)oc4ccccc45)c23)OC1(C)C
InChIInChI=1S/C36H29BO4/c1-35(2)36(3,4)41-37(40-35)23-17-19-29-33(21-23)39-31-15-9-13-28(34(29)31)25-11-6-5-10-24(25)22-16-18-27-26-12-7-8-14-30(26)38-32(27)20-22/h5-21H,1-4H3
InChIKeyPDEHGKMJJXYSKO-UHFFFAOYSA-N
XLogP9.12
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 59.12
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

4,4,5,5-tetramethyl-2-(9-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 147449169
4,4,5,5-tetramethyl-2-(1-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 158470741
2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002794
CID 160737271
CID 160737271
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-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
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
2-[4-[1-(1-dibenzofuran-4-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149342660
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424
2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002793
9-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)carbazole;9-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]carbazole;4,4,5,5-tetramethyl-2-(9-phenyldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 160743240
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 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174110681) is 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)oc2cccc(-c4ccccc4-c4ccc5c(c4)oc4ccccc45)c23)OC1(C)C.
What is the InChIKey of 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PDEHGKMJJXYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BO4/c1-35(2)36(3,4)41-37(40-35)23-17-19-29-33(21-23)39-31-15-9-13-28(34(29)31)25-11-6-5-10-24(25)22-16-18-27-26-12-7-8-14-30(26)38-32(27)20-22/h5-21H,1-4H3.
What are the key properties of 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 536.44 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174110681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).