6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid

C24H28NO3P — CID 164745604

IUPAC6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
SMILESO=P(O)(O)CCCCCCc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H28NO3P/c26-29(27,28)20-10-2-1-5-11-21-16-18-24(19-17-21)25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-19H,1-2,5,10-11,20H2,(H2,26,27,28)
InChIKeyKCWGMYFWQQLGEG-UHFFFAOYSA-N
MW409.47 g/mol
LogP6.44
Rot. Bonds10

About 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid

6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid (PubChem CID 164745604) has the molecular formula C24H28NO3P and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
PubChem CID164745604
Molecular FormulaC24H28NO3P
Molecular Weight409.47 g/mol
Exact Mass409.18
IUPAC Name6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
SMILESO=P(O)(O)CCCCCCc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H28NO3P/c26-29(27,28)20-10-2-1-5-11-21-16-18-24(19-17-21)25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-19H,1-2,5,10-11,20H2,(H2,26,27,28)
InChIKeyKCWGMYFWQQLGEG-UHFFFAOYSA-N
XLogP6.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
CID 164745628
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-(4-bromophenyl)butylphosphonic acid
CID 22708582
2-methylidene-6-[4-(N-phenylanilino)phenyl]hexanoic acid
CID 18766696
4-(2-diethoxyphosphorylethyl)-N,N-diphenylaniline
CID 170420991
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841

Frequently Asked Questions

What is the IUPAC name of 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
The IUPAC name of 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid (CID 164745604) is 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid.
What is the SMILES notation for 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
The canonical SMILES for 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid is O=P(O)(O)CCCCCCc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
The InChIKey is KCWGMYFWQQLGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO3P/c26-29(27,28)20-10-2-1-5-11-21-16-18-24(19-17-21)25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-19H,1-2,5,10-11,20H2,(H2,26,27,28).
What are the key properties of 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid has a molecular weight of 409.47 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid is sourced from PubChem (CID 164745604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).