[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

C30H26F2N3O3P — CID 23646522

IUPAC[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H26F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-20H,21-22H2,(H2,36,37,38)/b12-9+
InChIKeyDZAZPBQYQDQTEN-FMIVXFBMSA-N
MW545.53 g/mol
LogP6.75
Rot. Bonds9

About [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 23646522) has the molecular formula C30H26F2N3O3P and a molecular weight of 545.53 g/mol. Its IUPAC name is [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID23646522
Molecular FormulaC30H26F2N3O3P
Molecular Weight545.53 g/mol
Exact Mass545.17
IUPAC Name[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H26F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-20H,21-22H2,(H2,36,37,38)/b12-9+
InChIKeyDZAZPBQYQDQTEN-FMIVXFBMSA-N
XLogP6.75
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (CID 23646522) is [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is DZAZPBQYQDQTEN-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H26F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-20H,21-22H2,(H2,36,37,38)/b12-9+.
What are the key properties of [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 545.53 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 23646522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).