6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid

C25H30NO3P — CID 58104125

IUPAC6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid
SMILESCCc1ccc(-c2ccc(CCCCCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C25H30NO3P/c1-2-20-13-15-21(16-14-20)24-18-17-23(12-8-3-4-9-19-30(27,28)29)26-25(24)22-10-6-5-7-11-22/h5-7,10-11,13-18H,2-4,8-9,12,19H2,1H3,(H2,27,28,29)
InChIKeyJVEFCFWSDMEHDM-UHFFFAOYSA-N
MW423.49 g/mol
LogP6.26
Rot. Bonds10

About 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid

6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid (PubChem CID 58104125) has the molecular formula C25H30NO3P and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid
PubChem CID58104125
Molecular FormulaC25H30NO3P
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid
SMILESCCc1ccc(-c2ccc(CCCCCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C25H30NO3P/c1-2-20-13-15-21(16-14-20)24-18-17-23(12-8-3-4-9-19-30(27,28)29)26-25(24)22-10-6-5-7-11-22/h5-7,10-11,13-18H,2-4,8-9,12,19H2,1H3,(H2,27,28,29)
InChIKeyJVEFCFWSDMEHDM-UHFFFAOYSA-N
XLogP6.26
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 56.26
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

3-(4-ethylphenyl)-2-phenyl-6-(3-phosphorosopropoxymethyl)pyridine
CID 143866705
5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid
CID 147794757
6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
CID 164745604
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
CID 164745628
3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
CID 54670382
11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid
CID 155794540
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
1-ethyl-4-(2-phenylphenyl)benzene;sulfane
CID 160558702
2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
CID 91388044
6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine
CID 90821137
2-[[6-(4-ethylphenyl)-4-phenylquinolin-2-yl]-methylamino]acetic acid
CID 156809342
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid?
The IUPAC name of 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid (CID 58104125) is 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid.
What is the SMILES notation for 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid?
The canonical SMILES for 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid is CCc1ccc(-c2ccc(CCCCCCP(=O)(O)O)nc2-c2ccccc2)cc1.
What is the InChIKey of 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid?
The InChIKey is JVEFCFWSDMEHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO3P/c1-2-20-13-15-21(16-14-20)24-18-17-23(12-8-3-4-9-19-30(27,28)29)26-25(24)22-10-6-5-7-11-22/h5-7,10-11,13-18H,2-4,8-9,12,19H2,1H3,(H2,27,28,29).
What are the key properties of 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid?
6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid has a molecular weight of 423.49 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid is sourced from PubChem (CID 58104125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).