8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid

C32H42BrO2P — CID 142458632

IUPAC8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid
SMILESCc1cc(C)cc(P(Br)(CCCCCCCC(=O)O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C32H42BrO2P/c1-23-14-24(2)18-29(17-23)36(33,30-19-25(3)15-26(4)20-30,31-21-27(5)16-28(6)22-31)13-11-9-7-8-10-12-32(34)35/h14-22H,7-13H2,1-6H3,(H,34,35)
InChIKeyUSWDQJWGDUNOAV-UHFFFAOYSA-N
MW569.56 g/mol
LogP8.10
Rot. Bonds11

About 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid

8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid (PubChem CID 142458632) has the molecular formula C32H42BrO2P and a molecular weight of 569.56 g/mol. Its IUPAC name is 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid.

Molecular Properties

Compound Name8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid
PubChem CID142458632
Molecular FormulaC32H42BrO2P
Molecular Weight569.56 g/mol
Exact Mass568.21
IUPAC Name8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid
SMILESCc1cc(C)cc(P(Br)(CCCCCCCC(=O)O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C32H42BrO2P/c1-23-14-24(2)18-29(17-23)36(33,30-19-25(3)15-26(4)20-30,31-21-27(5)16-28(6)22-31)13-11-9-7-8-10-12-32(34)35/h14-22H,7-13H2,1-6H3,(H,34,35)
InChIKeyUSWDQJWGDUNOAV-UHFFFAOYSA-N
XLogP8.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 58.10
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

20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid
CID 174180824
dodecanedioic acid;1,4-xylene
CID 66586315
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
CID 54867481
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182534
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid?
The IUPAC name of 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid (CID 142458632) is 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid.
What is the SMILES notation for 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid?
The canonical SMILES for 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid is Cc1cc(C)cc(P(Br)(CCCCCCCC(=O)O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid?
The InChIKey is USWDQJWGDUNOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrO2P/c1-23-14-24(2)18-29(17-23)36(33,30-19-25(3)15-26(4)20-30,31-21-27(5)16-28(6)22-31)13-11-9-7-8-10-12-32(34)35/h14-22H,7-13H2,1-6H3,(H,34,35).
What are the key properties of 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid?
8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid has a molecular weight of 569.56 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bromo-tris(3,5-dimethylphenyl)-λ5-phosphanyl]octanoic acid is sourced from PubChem (CID 142458632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).