2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H22BClO4 — CID 174258908

IUPAC2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)Oc3ccccc3O4)c(Cl)c2)OC1(C)C
InChIInChI=1S/C24H22BClO4/c1-23(2)24(3,4)30-25(29-23)16-10-11-17(18(26)14-16)15-9-12-21-22(13-15)28-20-8-6-5-7-19(20)27-21/h5-14H,1-4H3
InChIKeyWTDABLHBZIYJPS-UHFFFAOYSA-N
MW420.70 g/mol
LogP6.20
Rot. Bonds2

About 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174258908) has the molecular formula C24H22BClO4 and a molecular weight of 420.70 g/mol. Its IUPAC name is 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174258908
Molecular FormulaC24H22BClO4
Molecular Weight420.70 g/mol
Exact Mass420.13
IUPAC Name2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)Oc3ccccc3O4)c(Cl)c2)OC1(C)C
InChIInChI=1S/C24H22BClO4/c1-23(2)24(3,4)30-25(29-23)16-10-11-17(18(26)14-16)15-9-12-21-22(13-15)28-20-8-6-5-7-19(20)27-21/h5-14H,1-4H3
InChIKeyWTDABLHBZIYJPS-UHFFFAOYSA-N
XLogP6.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 56.20
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-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-yl)-1,3,2-dioxaborolane
CID 157187261
2-[4-(2-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322892
4,4,5,5-tetramethyl-2-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-yl-1,3,2-dioxaborolane
CID 147762758
5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 160511798
4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane
CID 140845280
2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 59189593
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 176586582
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168803043
4,4,5,5-tetramethyl-2-[6-[2-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165007467
2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157097567

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174258908) is 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc4c(c3)Oc3ccccc3O4)c(Cl)c2)OC1(C)C.
What is the InChIKey of 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WTDABLHBZIYJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BClO4/c1-23(2)24(3,4)30-25(29-23)16-10-11-17(18(26)14-16)15-9-12-21-22(13-15)28-20-8-6-5-7-19(20)27-21/h5-14H,1-4H3.
What are the key properties of 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 420.70 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174258908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).