methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane

C29H33BO2Si — CID 134999569

IUPACmethyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane
SMILESCC1(C)OB(C2([Si](C)(c3ccccc3)c3ccccc3)C=C(c3ccccc3)C2)OC1(C)C
InChIInChI=1S/C29H33BO2Si/c1-27(2)28(3,4)32-30(31-27)29(21-24(22-29)23-15-9-6-10-16-23)33(5,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-21H,22H2,1-5H3
InChIKeyDBDFTKNWRONYDO-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.74
Rot. Bonds5

About methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane

methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane (PubChem CID 134999569) has the molecular formula C29H33BO2Si and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane.

Molecular Properties

Compound Namemethyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane
PubChem CID134999569
Molecular FormulaC29H33BO2Si
Molecular Weight452.48 g/mol
Exact Mass452.23
IUPAC Namemethyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane
SMILESCC1(C)OB(C2([Si](C)(c3ccccc3)c3ccccc3)C=C(c3ccccc3)C2)OC1(C)C
InChIInChI=1S/C29H33BO2Si/c1-27(2)28(3,4)32-30(31-27)29(21-24(22-29)23-15-9-6-10-16-23)33(5,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-21H,22H2,1-5H3
InChIKeyDBDFTKNWRONYDO-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane?
The IUPAC name of methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane (CID 134999569) is methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane.
What is the SMILES notation for methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane?
The canonical SMILES for methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane is CC1(C)OB(C2([Si](C)(c3ccccc3)c3ccccc3)C=C(c3ccccc3)C2)OC1(C)C.
What is the InChIKey of methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane?
The InChIKey is DBDFTKNWRONYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BO2Si/c1-27(2)28(3,4)32-30(31-27)29(21-24(22-29)23-15-9-6-10-16-23)33(5,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-21H,22H2,1-5H3.
What are the key properties of methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane?
methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane has a molecular weight of 452.48 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-diphenyl-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]silane is sourced from PubChem (CID 134999569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).