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

C23H38BNO2Si — CID 176801128

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline
SMILESCC(C)[Si](C#Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C23H38BNO2Si/c1-16(2)28(17(3)4,18(5)6)14-13-19-11-12-20(25)15-21(19)24-26-22(7,8)23(9,10)27-24/h11-12,15-18H,25H2,1-10H3
InChIKeyFMLQYLZLKDIWGL-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.14
Rot. Bonds4

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

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline (PubChem CID 176801128) has the molecular formula C23H38BNO2Si and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline
PubChem CID176801128
Molecular FormulaC23H38BNO2Si
Molecular Weight399.46 g/mol
Exact Mass399.28
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline
SMILESCC(C)[Si](C#Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C23H38BNO2Si/c1-16(2)28(17(3)4,18(5)6)14-13-19-11-12-20(25)15-21(19)24-26-22(7,8)23(9,10)27-24/h11-12,15-18H,25H2,1-10H3
InChIKeyFMLQYLZLKDIWGL-UHFFFAOYSA-N
XLogP5.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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
4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486350
4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane
CID 155819607
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670
trimethyl-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]indazol-1-yl]methoxy]ethyl]silane
CID 171568076
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine
CID 172516571
tri(propan-2-yl)-[2-[5-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]ethynyl]silane
CID 169050439
2-[5-tert-butyl-2-[2-[2,4,5-tris[2-[4-tert-butyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 102208638
4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486403
trimethyl-[2-[3-[2-[4-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]-4-pyridinyl]ethynyl]silane
CID 11751469
CID 175127785
CID 175127785

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline (CID 176801128) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline is CC(C)[Si](C#Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline?
The InChIKey is FMLQYLZLKDIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38BNO2Si/c1-16(2)28(17(3)4,18(5)6)14-13-19-11-12-20(25)15-21(19)24-26-22(7,8)23(9,10)27-24/h11-12,15-18H,25H2,1-10H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline has a molecular weight of 399.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline is sourced from PubChem (CID 176801128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).