[[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

C34H28F2N3O4P — CID 10167829

IUPAC[[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)(C(O)c2cccc(-c3ccccc3)c2)n2nnc3ccccc32)cc1
InChIInChI=1S/C34H28F2N3O4P/c35-34(36,44(41,42)43)29-20-18-24(19-21-29)23-33(28-14-5-2-6-15-28,39-31-17-8-7-16-30(31)37-38-39)32(40)27-13-9-12-26(22-27)25-10-3-1-4-11-25/h1-22,32,40H,23H2,(H2,41,42,43)
InChIKeyBICQJTCYDHZLQY-UHFFFAOYSA-N
MW611.59 g/mol
LogP7.05
Rot. Bonds9

About [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10167829) has the molecular formula C34H28F2N3O4P and a molecular weight of 611.59 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10167829
Molecular FormulaC34H28F2N3O4P
Molecular Weight611.59 g/mol
Exact Mass611.18
IUPAC Name[[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)(C(O)c2cccc(-c3ccccc3)c2)n2nnc3ccccc32)cc1
InChIInChI=1S/C34H28F2N3O4P/c35-34(36,44(41,42)43)29-20-18-24(19-21-29)23-33(28-14-5-2-6-15-28,39-31-17-8-7-16-30(31)37-38-39)32(40)27-13-9-12-26(22-27)25-10-3-1-4-11-25/h1-22,32,40H,23H2,(H2,41,42,43)
InChIKeyBICQJTCYDHZLQY-UHFFFAOYSA-N
XLogP7.05
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (CID 10167829) is [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)(C(O)c2cccc(-c3ccccc3)c2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is BICQJTCYDHZLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N3O4P/c35-34(36,44(41,42)43)29-20-18-24(19-21-29)23-33(28-14-5-2-6-15-28,39-31-17-8-7-16-30(31)37-38-39)32(40)27-13-9-12-26(22-27)25-10-3-1-4-11-25/h1-22,32,40H,23H2,(H2,41,42,43).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 611.59 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10167829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).