4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane

C32H27BO3 — CID 140946516

IUPAC4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3oc4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4c23)OC1(C)C
InChIInChI=1S/C32H27BO3/c1-31(2)32(3,4)36-33(35-31)27-10-7-11-29-30(27)26-19-22(15-17-28(26)34-29)21-14-16-25-23(18-21)13-12-20-8-5-6-9-24(20)25/h5-19H,1-4H3
InChIKeyJCFUSINLKVKPLT-UHFFFAOYSA-N
MW470.38 g/mol
LogP7.86
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane (PubChem CID 140946516) has the molecular formula C32H27BO3 and a molecular weight of 470.38 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
PubChem CID140946516
Molecular FormulaC32H27BO3
Molecular Weight470.38 g/mol
Exact Mass470.21
IUPAC Name4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3oc4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4c23)OC1(C)C
InChIInChI=1S/C32H27BO3/c1-31(2)32(3,4)36-33(35-31)27-10-7-11-29-30(27)26-19-22(15-17-28(26)34-29)21-14-16-25-23(18-21)13-12-20-8-5-6-9-24(20)25/h5-19H,1-4H3
InChIKeyJCFUSINLKVKPLT-UHFFFAOYSA-N
XLogP7.86
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane
CID 176856162
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169039936
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide
CID 169131800
4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 169131617
4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
2-(10-fluoronaphtho[2,1-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177271320
4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
CID 177271256
CID 161053768
CID 161053768

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane (CID 140946516) is 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3oc4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4c23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane?
The InChIKey is JCFUSINLKVKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BO3/c1-31(2)32(3,4)36-33(35-31)27-10-7-11-29-30(27)26-19-22(15-17-28(26)34-29)21-14-16-25-23(18-21)13-12-20-8-5-6-9-24(20)25/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane has a molecular weight of 470.38 g/mol, XLogP of 7.86, 2 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-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 140946516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).