bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane

C30H39BO2 — CID 140995830

IUPACbis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane
SMILESCCc1ccc(OB(Oc2ccc(CC)c(CC)c2)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C30H39BO2/c1-7-22-13-16-28(19-25(22)10-4)31(32-29-17-14-23(8-2)26(11-5)20-29)33-30-18-15-24(9-3)27(12-6)21-30/h13-21H,7-12H2,1-6H3
InChIKeyDTZCDBUIDQCGBQ-UHFFFAOYSA-N
MW442.45 g/mol
LogP6.91
Rot. Bonds11

About bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane

bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane (PubChem CID 140995830) has the molecular formula C30H39BO2 and a molecular weight of 442.45 g/mol. Its IUPAC name is bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane.

Molecular Properties

Compound Namebis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane
PubChem CID140995830
Molecular FormulaC30H39BO2
Molecular Weight442.45 g/mol
Exact Mass442.30
IUPAC Namebis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane
SMILESCCc1ccc(OB(Oc2ccc(CC)c(CC)c2)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C30H39BO2/c1-7-22-13-16-28(19-25(22)10-4)31(32-29-17-14-23(8-2)26(11-5)20-29)33-30-18-15-24(9-3)27(12-6)21-30/h13-21H,7-12H2,1-6H3
InChIKeyDTZCDBUIDQCGBQ-UHFFFAOYSA-N
XLogP6.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 56.91
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 bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane?
The IUPAC name of bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane (CID 140995830) is bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane.
What is the SMILES notation for bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane?
The canonical SMILES for bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane is CCc1ccc(OB(Oc2ccc(CC)c(CC)c2)c2ccc(CC)c(CC)c2)cc1CC.
What is the InChIKey of bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane?
The InChIKey is DTZCDBUIDQCGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BO2/c1-7-22-13-16-28(19-25(22)10-4)31(32-29-17-14-23(8-2)26(11-5)20-29)33-30-18-15-24(9-3)27(12-6)21-30/h13-21H,7-12H2,1-6H3.
What are the key properties of bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane?
bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane has a molecular weight of 442.45 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-diethylphenoxy)-(3,4-diethylphenyl)borane is sourced from PubChem (CID 140995830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).