4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane

C52H92B6O12 — CID 161265997

IUPAC4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
SMILESC#CCCCC/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C=C(/CCCC/C(=C/B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C32H58B4O8.C20H34B2O4/c1-25(2)26(3,4)38-33(37-25)21-23(35-41-29(9,10)30(11,12)42-35)19-17-18-20-24(36-43-31(13,14)32(15,16)44-36)22-34-39-27(5,6)28(7,8)40-34;1-10-11-12-13-14-16(22-25-19(6,7)20(8,9)26-22)15-21-23-17(2,3)18(4,5)24-21/h21-22H,17-20H2,1-16H3;1,15H,11-14H2,2-9H3/b23-21-,24-22-;16-15-
InChIKeyVDEQUGWSPLDBNY-JIIVYHOUSA-N
MW974.17 g/mol
LogP11.29
Rot. Bonds15

About 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane (PubChem CID 161265997) has the molecular formula C52H92B6O12 and a molecular weight of 974.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
PubChem CID161265997
Molecular FormulaC52H92B6O12
Molecular Weight974.17 g/mol
Exact Mass974.71
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
SMILESC#CCCCC/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C=C(/CCCC/C(=C/B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C32H58B4O8.C20H34B2O4/c1-25(2)26(3,4)38-33(37-25)21-23(35-41-29(9,10)30(11,12)42-35)19-17-18-20-24(36-43-31(13,14)32(15,16)44-36)22-34-39-27(5,6)28(7,8)40-34;1-10-11-12-13-14-16(22-25-19(6,7)20(8,9)26-22)15-21-23-17(2,3)18(4,5)24-21/h21-22H,17-20H2,1-16H3;1,15H,11-14H2,2-9H3/b23-21-,24-22-;16-15-
InChIKeyVDEQUGWSPLDBNY-JIIVYHOUSA-N
XLogP11.29
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.17
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-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-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane (CID 161265997) is 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane is C#CCCCC/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C=C(/CCCC/C(=C/B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
The InChIKey is VDEQUGWSPLDBNY-JIIVYHOUSA-N. The full InChI is InChI=1S/C32H58B4O8.C20H34B2O4/c1-25(2)26(3,4)38-33(37-25)21-23(35-41-29(9,10)30(11,12)42-35)19-17-18-20-24(36-43-31(13,14)32(15,16)44-36)22-34-39-27(5,6)28(7,8)40-34;1-10-11-12-13-14-16(22-25-19(6,7)20(8,9)26-22)15-21-23-17(2,3)18(4,5)24-21/h21-22H,17-20H2,1-16H3;1,15H,11-14H2,2-9H3/b23-21-,24-22-;16-15-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane has a molecular weight of 974.17 g/mol, XLogP of 11.29, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-7-yn-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161265997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).