4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane

C30H43BO10 — CID 71528395

IUPAC4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)OC1(C)C
InChIInChI=1S/C30H43BO10/c1-29(2)30(3,4)41-31(40-29)24-9-10-27-28(23-24)39-22-18-35-14-13-33-16-20-37-26-8-6-5-7-25(26)36-19-15-32-11-12-34-17-21-38-27/h5-10,23H,11-22H2,1-4H3
InChIKeyIRXDCOOLSHHWMO-UHFFFAOYSA-N
MW574.48 g/mol
LogP3.28
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane (PubChem CID 71528395) has the molecular formula C30H43BO10 and a molecular weight of 574.48 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
PubChem CID71528395
Molecular FormulaC30H43BO10
Molecular Weight574.48 g/mol
Exact Mass574.29
IUPAC Name4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)OC1(C)C
InChIInChI=1S/C30H43BO10/c1-29(2)30(3,4)41-31(40-29)24-9-10-27-28(23-24)39-22-18-35-14-13-33-16-20-37-26-8-6-5-7-25(26)36-19-15-32-11-12-34-17-21-38-27/h5-10,23H,11-22H2,1-4H3
InChIKeyIRXDCOOLSHHWMO-UHFFFAOYSA-N
XLogP3.28
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane (CID 71528395) is 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane?
The InChIKey is IRXDCOOLSHHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43BO10/c1-29(2)30(3,4)41-31(40-29)24-9-10-27-28(23-24)39-22-18-35-14-13-33-16-20-37-26-8-6-5-7-25(26)36-19-15-32-11-12-34-17-21-38-27/h5-10,23H,11-22H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane has a molecular weight of 574.48 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 71528395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).