[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid

C141H122F8N17O17P5S — CID 158114627

IUPAC[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOP(=O)(OCC)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1.NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C38H37F2N3O6P2.C35H28F2N7O3P.C34H29F2N4O5PS.C34H28F2N3O3P/c1-3-48-50(44,49-4-2)34-14-10-11-31(25-34)30-21-17-28(18-22-30)26-37(32-12-6-5-7-13-32,43-36-16-9-8-15-35(36)41-42-43)27-29-19-23-33(24-20-29)38(39,40)51(45,46)47;36-35(37,48(45,46)47)28-20-16-25(17-21-28)23-34(27-8-2-1-3-9-27,44-32-13-7-6-12-31(32)38-43-44)22-24-14-18-26(19-15-24)29-10-4-5-11-30(29)33-39-41-42-40-33;35-34(36,46(41,42)43)28-20-16-25(17-21-28)23-33(27-8-2-1-3-9-27,40-31-12-6-5-11-30(31)38-39-40)22-24-14-18-26(19-15-24)29-10-4-7-13-32(29)47(37,44)45;35-34(36,43(40,41)42)30-21-17-26(18-22-30)24-33(29-11-5-2-6-12-29,39-32-14-8-7-13-31(32)37-38-39)23-25-15-19-28(20-16-25)27-9-3-1-4-10-27/h5-25H,3-4,26-27H2,1-2H3,(H2,45,46,47);1-21H,22-23H2,(H2,45,46,47)(H,39,40,41,42);1-21H,22-23H2,(H2,37,44,45)(H2,41,42,43);1-22H,23-24H2,(H2,40,41,42)
InChIKeyFQVSDAMVZNHTQF-UHFFFAOYSA-N
MW2665.55 g/mol
LogP28.94
Rot. Bonds43

About [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 158114627) has the molecular formula C141H122F8N17O17P5S and a molecular weight of 2665.55 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID158114627
Molecular FormulaC141H122F8N17O17P5S
Molecular Weight2665.55 g/mol
Exact Mass2663.75
IUPAC Name[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOP(=O)(OCC)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1.NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C38H37F2N3O6P2.C35H28F2N7O3P.C34H29F2N4O5PS.C34H28F2N3O3P/c1-3-48-50(44,49-4-2)34-14-10-11-31(25-34)30-21-17-28(18-22-30)26-37(32-12-6-5-7-13-32,43-36-16-9-8-15-35(36)41-42-43)27-29-19-23-33(24-20-29)38(39,40)51(45,46)47;36-35(37,48(45,46)47)28-20-16-25(17-21-28)23-34(27-8-2-1-3-9-27,44-32-13-7-6-12-31(32)38-43-44)22-24-14-18-26(19-15-24)29-10-4-5-11-30(29)33-39-41-42-40-33;35-34(36,46(41,42)43)28-20-16-25(17-21-28)23-33(27-8-2-1-3-9-27,40-31-12-6-5-11-30(31)38-39-40)22-24-14-18-26(19-15-24)29-10-4-7-13-32(29)47(37,44)45;35-34(36,43(40,41)42)30-21-17-26(18-22-30)24-33(29-11-5-2-6-12-29,39-32-14-8-7-13-31(32)37-38-39)23-25-15-19-28(20-16-25)27-9-3-1-4-10-27/h5-25H,3-4,26-27H2,1-2H3,(H2,45,46,47);1-21H,22-23H2,(H2,45,46,47)(H,39,40,41,42);1-21H,22-23H2,(H2,37,44,45)(H2,41,42,43);1-22H,23-24H2,(H2,40,41,42)
InChIKeyFQVSDAMVZNHTQF-UHFFFAOYSA-N
XLogP28.94
TPSA503.11 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002665.55
LogP ≤ 528.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid
CID 10213150
[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18398659
2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
CID 118266555
2-(2H-tetrazol-5-yl)-3-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 118266609
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
[[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663154
3-[4-(3-aminopropyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266200
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
4-hydroxy-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-2-one
CID 54726671

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid (CID 158114627) is [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid is CCOP(=O)(OCC)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1.NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is FQVSDAMVZNHTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N3O6P2.C35H28F2N7O3P.C34H29F2N4O5PS.C34H28F2N3O3P/c1-3-48-50(44,49-4-2)34-14-10-11-31(25-34)30-21-17-28(18-22-30)26-37(32-12-6-5-7-13-32,43-36-16-9-8-15-35(36)41-42-43)27-29-19-23-33(24-20-29)38(39,40)51(45,46)47;36-35(37,48(45,46)47)28-20-16-25(17-21-28)23-34(27-8-2-1-3-9-27,44-32-13-7-6-12-31(32)38-43-44)22-24-14-18-26(19-15-24)29-10-4-5-11-30(29)33-39-41-42-40-33;35-34(36,46(41,42)43)28-20-16-25(17-21-28)23-33(27-8-2-1-3-9-27,40-31-12-6-5-11-30(31)38-39-40)22-24-14-18-26(19-15-24)29-10-4-7-13-32(29)47(37,44)45;35-34(36,43(40,41)42)30-21-17-26(18-22-30)24-33(29-11-5-2-6-12-29,39-32-14-8-7-13-31(32)37-38-39)23-25-15-19-28(20-16-25)27-9-3-1-4-10-27/h5-25H,3-4,26-27H2,1-2H3,(H2,45,46,47);1-21H,22-23H2,(H2,45,46,47)(H,39,40,41,42);1-21H,22-23H2,(H2,37,44,45)(H2,41,42,43);1-22H,23-24H2,(H2,40,41,42).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 2665.55 g/mol, XLogP of 28.94, 43 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 158114627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).