[[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid

C34H28F2N3O3PS — CID 59892059

IUPAC[[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(-c2ccc(C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C34H28F2N3O3PS/c1-44-30-21-15-26(16-22-30)25-13-19-28(20-14-25)33(27-7-3-2-4-8-27,39-32-10-6-5-9-31(32)37-38-39)23-24-11-17-29(18-12-24)34(35,36)43(40,41)42/h2-22H,23H2,1H3,(H2,40,41,42)
InChIKeyXHOCRRKGUPSWMC-UHFFFAOYSA-N
MW627.65 g/mol
LogP8.08
Rot. Bonds9

About [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 59892059) has the molecular formula C34H28F2N3O3PS and a molecular weight of 627.65 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID59892059
Molecular FormulaC34H28F2N3O3PS
Molecular Weight627.65 g/mol
Exact Mass627.16
IUPAC Name[[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(-c2ccc(C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C34H28F2N3O3PS/c1-44-30-21-15-26(16-22-30)25-13-19-28(20-14-25)33(27-7-3-2-4-8-27,39-32-10-6-5-9-31(32)37-38-39)23-24-11-17-29(18-12-24)34(35,36)43(40,41)42/h2-22H,23H2,1H3,(H2,40,41,42)
InChIKeyXHOCRRKGUPSWMC-UHFFFAOYSA-N
XLogP8.08
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

((2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl)Bis(4,1-Phenylene(Difluoromethylene)))Bis(Phosphonic Acid)
CID 448024
[4-(2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl](difluoro)methylphosphonic acid
CID 448021
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl}difluoromethyl)phosphonic acid
CID 9873352
[alpha,alpha-Difluoro-4-[3-(3'-phosphonobiphenyl-4-yl)-2-phenyl-2-(1H-benzotriazole-1-yl)propyl]benzyl]phosphonic acid
CID 10168739
4'-((2S)-2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)-1,1'-biphenyl-3-ylphosphonic acid
CID 448026
({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2,5-diphenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
CID 23646522
({4-[2-Benzotriazol-1-yl-2-phenyl-3-(2''-sulfamoyl-biphenyl-4-yl)-propyl]-phenyl}-difluoro-methyl)-phosphonic acid
CID 10305270
{[4-(2-Benzotriazol-1-yl-2,5-diphenyl-pentyl)-phenyl]-difluoro-methyl}-phosphonic acid
CID 44265874
[(4-{4-Benzotriazol-1-yl-5-[4-(difluoro-phosphono-methyl)-phenyl]-4-phenyl-pent-1-enyl}-phenyl)-difluoro-methyl]-phosphonic acid
CID 44265877
[[4-[2-(Benzotriazol-1-yl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
CID 44449698
[[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 171349126
[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 171351567

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid (CID 59892059) is [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid is CSc1ccc(-c2ccc(C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is XHOCRRKGUPSWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N3O3PS/c1-44-30-21-15-26(16-22-30)25-13-19-28(20-14-25)33(27-7-3-2-4-8-27,39-32-10-6-5-9-31(32)37-38-39)23-24-11-17-29(18-12-24)34(35,36)43(40,41)42/h2-22H,23H2,1H3,(H2,40,41,42).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 627.65 g/mol, XLogP of 8.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 59892059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).