[3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane

C19H27BO — CID 59253777

IUPAC[3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane
SMILESCOc1ccc(B(C)C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27BO/c1-20(2)16-4-5-18(21-3)17(9-16)19-10-13-6-14(11-19)8-15(7-13)12-19/h4-5,9,13-15H,6-8,10-12H2,1-3H3
InChIKeyGVFIKSHLIMVFDA-UHFFFAOYSA-N
MW282.24 g/mol
LogP4.12
Rot. Bonds3

About [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane

[3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane (PubChem CID 59253777) has the molecular formula C19H27BO and a molecular weight of 282.24 g/mol. Its IUPAC name is [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane.

Molecular Properties

Compound Name[3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane
PubChem CID59253777
Molecular FormulaC19H27BO
Molecular Weight282.24 g/mol
Exact Mass282.22
IUPAC Name[3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane
SMILESCOc1ccc(B(C)C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27BO/c1-20(2)16-4-5-18(21-3)17(9-16)19-10-13-6-14(11-19)8-15(7-13)12-19/h4-5,9,13-15H,6-8,10-12H2,1-3H3
InChIKeyGVFIKSHLIMVFDA-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane?
The IUPAC name of [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane (CID 59253777) is [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane.
What is the SMILES notation for [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane?
The canonical SMILES for [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane is COc1ccc(B(C)C)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane?
The InChIKey is GVFIKSHLIMVFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO/c1-20(2)16-4-5-18(21-3)17(9-16)19-10-13-6-14(11-19)8-15(7-13)12-19/h4-5,9,13-15H,6-8,10-12H2,1-3H3.
What are the key properties of [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane?
[3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane has a molecular weight of 282.24 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-4-methoxyphenyl]-dimethylborane is sourced from PubChem (CID 59253777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).