4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane

C21H34B2O4 — CID 102497335

IUPAC4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(CCc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C21H34B2O4/c1-18(2)19(3,4)25-22(24-18)17(15-14-16-12-10-9-11-13-16)23-26-20(5,6)21(7,8)27-23/h9-13,17H,14-15H2,1-8H3
InChIKeyIWXBLTSKHMQJRO-UHFFFAOYSA-N
MW372.12 g/mol
LogP4.71
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane (PubChem CID 102497335) has the molecular formula C21H34B2O4 and a molecular weight of 372.12 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane
PubChem CID102497335
Molecular FormulaC21H34B2O4
Molecular Weight372.12 g/mol
Exact Mass372.26
IUPAC Name4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(CCc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C21H34B2O4/c1-18(2)19(3,4)25-22(24-18)17(15-14-16-12-10-9-11-13-16)23-26-20(5,6)21(7,8)27-23/h9-13,17H,14-15H2,1-8H3
InChIKeyIWXBLTSKHMQJRO-UHFFFAOYSA-N
XLogP4.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.12
LogP ≤ 54.71
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 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane (CID 102497335) is 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane is CC1(C)OB(C(CCc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane?
The InChIKey is IWXBLTSKHMQJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34B2O4/c1-18(2)19(3,4)25-22(24-18)17(15-14-16-12-10-9-11-13-16)23-26-20(5,6)21(7,8)27-23/h9-13,17H,14-15H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane has a molecular weight of 372.12 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102497335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).