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

C44H35BO3 — CID 169039936

IUPAC2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cc(-c4ccc5oc6ccccc6c5c4)c4cc(-c5cccc6ccccc56)ccc4c3)c2)OC1(C)C
InChIInChI=1S/C44H35BO3/c1-43(2)44(3,4)48-45(47-43)34-14-9-13-29(24-34)33-23-30-19-20-31(36-17-10-12-28-11-5-6-15-35(28)36)25-38(30)39(27-33)32-21-22-42-40(26-32)37-16-7-8-18-41(37)46-42/h5-27H,1-4H3
InChIKeyHLZBKEYHFTZSOU-UHFFFAOYSA-N
MW622.57 g/mol
LogP11.19
Rot. Bonds4

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

2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169039936) has the molecular formula C44H35BO3 and a molecular weight of 622.57 g/mol. Its IUPAC name is 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169039936
Molecular FormulaC44H35BO3
Molecular Weight622.57 g/mol
Exact Mass622.27
IUPAC Name2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cc(-c4ccc5oc6ccccc6c5c4)c4cc(-c5cccc6ccccc56)ccc4c3)c2)OC1(C)C
InChIInChI=1S/C44H35BO3/c1-43(2)44(3,4)48-45(47-43)34-14-9-13-29(24-34)33-23-30-19-20-31(36-17-10-12-28-11-5-6-15-35(28)36)25-38(30)39(27-33)32-21-22-42-40(26-32)37-16-7-8-18-41(37)46-42/h5-27H,1-4H3
InChIKeyHLZBKEYHFTZSOU-UHFFFAOYSA-N
XLogP11.19
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 511.19
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-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
4,4,5,5-tetramethyl-2-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 167454708
4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165021116
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-[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-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
CID 176758625
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-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
CID 174075977
CID 174075977
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169039936) is 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3cc(-c4ccc5oc6ccccc6c5c4)c4cc(-c5cccc6ccccc56)ccc4c3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HLZBKEYHFTZSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BO3/c1-43(2)44(3,4)48-45(47-43)34-14-9-13-29(24-34)33-23-30-19-20-31(36-17-10-12-28-11-5-6-15-35(28)36)25-38(30)39(27-33)32-21-22-42-40(26-32)37-16-7-8-18-41(37)46-42/h5-27H,1-4H3.
What are the key properties of 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 622.57 g/mol, XLogP of 11.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169039936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).