20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid

C38H54BrO2P — CID 174180824

IUPAC20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H54BrO2P/c39-42(35-27-19-16-20-28-35,36-29-21-17-22-30-36,37-31-23-18-24-32-37)34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-25-33-38(40)41/h16-24,27-32H,1-15,25-26,33-34H2,(H,40,41)
InChIKeyGFHLJYDQQLKQRO-UHFFFAOYSA-N
MW653.73 g/mol
LogP10.93
Rot. Bonds23

About 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid

20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid (PubChem CID 174180824) has the molecular formula C38H54BrO2P and a molecular weight of 653.73 g/mol. Its IUPAC name is 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid.

Molecular Properties

Compound Name20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid
PubChem CID174180824
Molecular FormulaC38H54BrO2P
Molecular Weight653.73 g/mol
Exact Mass652.30
IUPAC Name20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H54BrO2P/c39-42(35-27-19-16-20-28-35,36-29-21-17-22-30-36,37-31-23-18-24-32-37)34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-25-33-38(40)41/h16-24,27-32H,1-15,25-26,33-34H2,(H,40,41)
InChIKeyGFHLJYDQQLKQRO-UHFFFAOYSA-N
XLogP10.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid
CID 142458632
bromo-decyl-triphenyl-lambda5-phosphane
CID 13370783
methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate
CID 14603913
10-[bromo(triphenyl)-λ5-phosphanyl]decan-1-amine;hydrochloride
CID 171509465
5-[dimethylamino(triphenyl)-λ5-phosphanyl]pentanoic acid
CID 87282982
6-[bromo(triphenyl)-lambda5-phosphanyl]-2-phenylhexanoic acid
CID 13457318
2-[8-[bromo(triphenyl)-λ5-phosphanyl]octyl]isoindole-1,3-dione
CID 142458602
3-[bromo(triphenyl)-λ5-phosphanyl]propan-1-amine
CID 140662780
decanedioic acid;phthalic acid
CID 67564124
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
15-phenylpentadecanoic acid
CID 2737151
44-anilino-44-oxotetratetracontanoic acid
CID 152661091

Frequently Asked Questions

What is the IUPAC name of 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid?
The IUPAC name of 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid (CID 174180824) is 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid.
What is the SMILES notation for 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid?
The canonical SMILES for 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid?
The InChIKey is GFHLJYDQQLKQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54BrO2P/c39-42(35-27-19-16-20-28-35,36-29-21-17-22-30-36,37-31-23-18-24-32-37)34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-25-33-38(40)41/h16-24,27-32H,1-15,25-26,33-34H2,(H,40,41).
What are the key properties of 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid?
20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid has a molecular weight of 653.73 g/mol, XLogP of 10.93, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid is sourced from PubChem (CID 174180824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).