[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate

C28H40BNO4Si — CID 174214021

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate
SMILESCC(C)[Si](C#Cc1cccc2cc(OC(N)=O)cc(B3OC(C)(C)C(C)(C)O3)c12)(C(C)C)C(C)C
InChIInChI=1S/C28H40BNO4Si/c1-18(2)35(19(3)4,20(5)6)15-14-21-12-11-13-22-16-23(32-26(30)31)17-24(25(21)22)29-33-27(7,8)28(9,10)34-29/h11-13,16-20H,1-10H3,(H2,30,31)
InChIKeyAJSRKXXJYNLDLZ-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.17
Rot. Bonds5

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate (PubChem CID 174214021) has the molecular formula C28H40BNO4Si and a molecular weight of 493.53 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate
PubChem CID174214021
Molecular FormulaC28H40BNO4Si
Molecular Weight493.53 g/mol
Exact Mass493.28
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate
SMILESCC(C)[Si](C#Cc1cccc2cc(OC(N)=O)cc(B3OC(C)(C)C(C)(C)O3)c12)(C(C)C)C(C)C
InChIInChI=1S/C28H40BNO4Si/c1-18(2)35(19(3)4,20(5)6)15-14-21-12-11-13-22-16-23(32-26(30)31)17-24(25(21)22)29-33-27(7,8)28(9,10)34-29/h11-13,16-20H,1-10H3,(H2,30,31)
InChIKeyAJSRKXXJYNLDLZ-UHFFFAOYSA-N
XLogP6.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate (CID 174214021) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate is CC(C)[Si](C#Cc1cccc2cc(OC(N)=O)cc(B3OC(C)(C)C(C)(C)O3)c12)(C(C)C)C(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate?
The InChIKey is AJSRKXXJYNLDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BNO4Si/c1-18(2)35(19(3)4,20(5)6)15-14-21-12-11-13-22-16-23(32-26(30)31)17-24(25(21)22)29-33-27(7,8)28(9,10)34-29/h11-13,16-20H,1-10H3,(H2,30,31).
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate has a molecular weight of 493.53 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate is sourced from PubChem (CID 174214021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).