[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane

C26H41BO3SSi — CID 163359570

IUPAC[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane
SMILESCSc1cccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C26H41BO3SSi/c1-17(2)32(18(3)4,19(5)6)28-21-15-20-13-12-14-23(31-11)24(20)22(16-21)27-29-25(7,8)26(9,10)30-27/h12-19H,1-11H3
InChIKeyDKTJIKKTYAJIJR-UHFFFAOYSA-N
MW472.58 g/mol
LogP7.42
Rot. Bonds7

About [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane

[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 163359570) has the molecular formula C26H41BO3SSi and a molecular weight of 472.58 g/mol. Its IUPAC name is [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID163359570
Molecular FormulaC26H41BO3SSi
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane
SMILESCSc1cccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C26H41BO3SSi/c1-17(2)32(18(3)4,19(5)6)28-21-15-20-13-12-14-23(31-11)24(20)22(16-21)27-29-25(7,8)26(9,10)30-27/h12-19H,1-11H3
InChIKeyDKTJIKKTYAJIJR-UHFFFAOYSA-N
XLogP7.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane (CID 163359570) is [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane is CSc1cccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is DKTJIKKTYAJIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41BO3SSi/c1-17(2)32(18(3)4,19(5)6)28-21-15-20-13-12-14-23(31-11)24(20)22(16-21)27-29-25(7,8)26(9,10)30-27/h12-19H,1-11H3.
What are the key properties of [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane?
[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 472.58 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 163359570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).