2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H45BO6 — CID 59724363

IUPAC2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(c1ccc(OC2CCCCO2)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C36H45BO6/c1-34(2)35(3,4)43-37(42-34)29-18-12-26(13-19-29)36(5,27-14-20-30(21-15-27)40-32-10-6-8-24-38-32)28-16-22-31(23-17-28)41-33-11-7-9-25-39-33/h12-23,32-33H,6-11,24-25H2,1-5H3
InChIKeyAFTWCCXUOYNTPT-UHFFFAOYSA-N
MW584.56 g/mol
LogP7.15
Rot. Bonds8

About 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 59724363) has the molecular formula C36H45BO6 and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID59724363
Molecular FormulaC36H45BO6
Molecular Weight584.56 g/mol
Exact Mass584.33
IUPAC Name2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(c1ccc(OC2CCCCO2)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C36H45BO6/c1-34(2)35(3,4)43-37(42-34)29-18-12-26(13-19-29)36(5,27-14-20-30(21-15-27)40-32-10-6-8-24-38-32)28-16-22-31(23-17-28)41-33-11-7-9-25-39-33/h12-23,32-33H,6-11,24-25H2,1-5H3
InChIKeyAFTWCCXUOYNTPT-UHFFFAOYSA-N
XLogP7.15
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 59724363) is 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(c1ccc(OC2CCCCO2)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AFTWCCXUOYNTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BO6/c1-34(2)35(3,4)43-37(42-34)29-18-12-26(13-19-29)36(5,27-14-20-30(21-15-27)40-32-10-6-8-24-38-32)28-16-22-31(23-17-28)41-33-11-7-9-25-39-33/h12-23,32-33H,6-11,24-25H2,1-5H3.
What are the key properties of 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 584.56 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59724363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).