1-(3-methoxyphenyl)nonyl-dioctylborane

C32H59BO — CID 134906604

IUPAC1-(3-methoxyphenyl)nonyl-dioctylborane
SMILESCCCCCCCCB(CCCCCCCC)C(CCCCCCCC)c1cccc(OC)c1
InChIInChI=1S/C32H59BO/c1-5-8-11-14-17-20-26-32(30-24-23-25-31(29-30)34-4)33(27-21-18-15-12-9-6-2)28-22-19-16-13-10-7-3/h23-25,29,32H,5-22,26-28H2,1-4H3
InChIKeyIWTBRKCAGMGCDH-UHFFFAOYSA-N
MW470.64 g/mol
LogP11.28
Rot. Bonds24

About 1-(3-methoxyphenyl)nonyl-dioctylborane

1-(3-methoxyphenyl)nonyl-dioctylborane (PubChem CID 134906604) has the molecular formula C32H59BO and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)nonyl-dioctylborane.

Molecular Properties

Compound Name1-(3-methoxyphenyl)nonyl-dioctylborane
PubChem CID134906604
Molecular FormulaC32H59BO
Molecular Weight470.64 g/mol
Exact Mass470.47
IUPAC Name1-(3-methoxyphenyl)nonyl-dioctylborane
SMILESCCCCCCCCB(CCCCCCCC)C(CCCCCCCC)c1cccc(OC)c1
InChIInChI=1S/C32H59BO/c1-5-8-11-14-17-20-26-32(30-24-23-25-31(29-30)34-4)33(27-21-18-15-12-9-6-2)28-22-19-16-13-10-7-3/h23-25,29,32H,5-22,26-28H2,1-4H3
InChIKeyIWTBRKCAGMGCDH-UHFFFAOYSA-N
XLogP11.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
2-hexoxy-2-(3-methoxyphenyl)-N-methylethanamine
CID 55036389
1-(3-methoxyphenyl)dodecan-2-amine
CID 63417344
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-2-amine
CID 81376303
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium
CID 67597402
(5S)-5-(3-methoxyphenyl)undecan-6-one
CID 124675003
1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene
CID 146168090

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)nonyl-dioctylborane?
The IUPAC name of 1-(3-methoxyphenyl)nonyl-dioctylborane (CID 134906604) is 1-(3-methoxyphenyl)nonyl-dioctylborane.
What is the SMILES notation for 1-(3-methoxyphenyl)nonyl-dioctylborane?
The canonical SMILES for 1-(3-methoxyphenyl)nonyl-dioctylborane is CCCCCCCCB(CCCCCCCC)C(CCCCCCCC)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)nonyl-dioctylborane?
The InChIKey is IWTBRKCAGMGCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59BO/c1-5-8-11-14-17-20-26-32(30-24-23-25-31(29-30)34-4)33(27-21-18-15-12-9-6-2)28-22-19-16-13-10-7-3/h23-25,29,32H,5-22,26-28H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)nonyl-dioctylborane?
1-(3-methoxyphenyl)nonyl-dioctylborane has a molecular weight of 470.64 g/mol, XLogP of 11.28, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)nonyl-dioctylborane is sourced from PubChem (CID 134906604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).