2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H20BClO3 — CID 171757220

IUPAC2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1Cl
InChIInChI=1S/C22H20BClO3/c1-21(2)22(3,4)27-23(26-21)16-9-10-17(24)20-19(16)15-11-13-7-5-6-8-14(13)12-18(15)25-20/h5-12H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyAPOIHYHHPHLSHS-OIIWATDQSA-N
MW386.71 g/mol
LogP5.69
Rot. Bonds1

About 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171757220) has the molecular formula C22H20BClO3 and a molecular weight of 386.71 g/mol. Its IUPAC name is 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171757220
Molecular FormulaC22H20BClO3
Molecular Weight386.71 g/mol
Exact Mass386.17
IUPAC Name2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1Cl
InChIInChI=1S/C22H20BClO3/c1-21(2)22(3,4)27-23(26-21)16-9-10-17(24)20-19(16)15-11-13-7-5-6-8-14(13)12-18(15)25-20/h5-12H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyAPOIHYHHPHLSHS-OIIWATDQSA-N
XLogP5.69
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840891
2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840974
2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840804
2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140776313
2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177076655
9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole
CID 168770607
8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162211794
4,4,5,5-tetramethyl-2-(4-methyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 155603276
2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177107346
2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176735081
4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,2-dioxaborolane
CID 168748563
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171757220) is 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1Cl.
What is the InChIKey of 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is APOIHYHHPHLSHS-OIIWATDQSA-N. The full InChI is InChI=1S/C22H20BClO3/c1-21(2)22(3,4)27-23(26-21)16-9-10-17(24)20-19(16)15-11-13-7-5-6-8-14(13)12-18(15)25-20/h5-12H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 386.71 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171757220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).