4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane

C28H25BO2S — CID 153344890

IUPAC4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4c(c3)Sc3cccc5cccc-4c35)c2)OC1(C)C
InChIInChI=1S/C28H25BO2S/c1-27(2)28(3,4)31-29(30-27)21-11-5-10-19(16-21)20-14-15-22-23-12-6-8-18-9-7-13-24(26(18)23)32-25(22)17-20/h5-17H,1-4H3
InChIKeyDJQLZRJEDQBYLD-UHFFFAOYSA-N
MW436.39 g/mol
LogP6.94
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 153344890) has the molecular formula C28H25BO2S and a molecular weight of 436.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID153344890
Molecular FormulaC28H25BO2S
Molecular Weight436.39 g/mol
Exact Mass436.17
IUPAC Name4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4c(c3)Sc3cccc5cccc-4c35)c2)OC1(C)C
InChIInChI=1S/C28H25BO2S/c1-27(2)28(3,4)31-29(30-27)21-11-5-10-19(16-21)20-14-15-22-23-12-6-8-18-9-7-13-24(26(18)23)32-25(22)17-20/h5-17H,1-4H3
InChIKeyDJQLZRJEDQBYLD-UHFFFAOYSA-N
XLogP6.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
5-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170025956
4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089
10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine
CID 149398395
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
CID 153348350
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
5-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170021926
5-pyren-1-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171046005
5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015547

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane (CID 153344890) is 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3ccc4c(c3)Sc3cccc5cccc-4c35)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is DJQLZRJEDQBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BO2S/c1-27(2)28(3,4)31-29(30-27)21-11-5-10-19(16-21)20-14-15-22-23-12-6-8-18-9-7-13-24(26(18)23)32-25(22)17-20/h5-17H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 436.39 g/mol, XLogP of 6.94, 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-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 153344890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).