4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane

C30H27BO3 — CID 164808595

IUPAC4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3oc4c(-c5cccc(-c6ccccc6)c5)cccc4c23)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)25-17-10-18-26-27(25)24-16-9-15-23(28(24)32-26)22-14-8-13-21(19-22)20-11-6-5-7-12-20/h5-19H,1-4H3
InChIKeyICZNIHYIWIQGRA-UHFFFAOYSA-N
MW446.36 g/mol
LogP7.22
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane (PubChem CID 164808595) has the molecular formula C30H27BO3 and a molecular weight of 446.36 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
PubChem CID164808595
Molecular FormulaC30H27BO3
Molecular Weight446.36 g/mol
Exact Mass446.21
IUPAC Name4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3oc4c(-c5cccc(-c6ccccc6)c5)cccc4c23)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)25-17-10-18-26-27(25)24-16-9-15-23(28(24)32-26)22-14-8-13-21(19-22)20-11-6-5-7-12-20/h5-19H,1-4H3
InChIKeyICZNIHYIWIQGRA-UHFFFAOYSA-N
XLogP7.22
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 57.22
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

2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
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
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
6-(3-phenylphenyl)dibenzofuran-1-ol
CID 155038866
4,4,5,5-tetramethyl-2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425
7-[3-(3,5-diphenylphenyl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 162495178
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 123270176
6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline
CID 159694371
9-phenyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]carbazole
CID 147279415
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane (CID 164808595) is 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3oc4c(-c5cccc(-c6ccccc6)c5)cccc4c23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
The InChIKey is ICZNIHYIWIQGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)25-17-10-18-26-27(25)24-16-9-15-23(28(24)32-26)22-14-8-13-21(19-22)20-11-6-5-7-12-20/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane has a molecular weight of 446.36 g/mol, XLogP of 7.22, 3 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-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164808595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).