dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole

C28H31F2N3O3P+ — CID 67571937

IUPACdihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole
SMILESCCC(CC)CC(F)(F)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O
InChIInChI=1S/C28H29F2N3.HO3P/c1-3-22(4-2)20-27(29,30)26-31-21-33(32-26)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-4(2)3/h5-19,21-22H,3-4,20H2,1-2H3;(H-,1,2,3)/p+1
InChIKeySLLBXQRDXJJHCV-UHFFFAOYSA-O
MW526.54 g/mol
LogP6.66
Rot. Bonds9

About dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole

dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole (PubChem CID 67571937) has the molecular formula C28H31F2N3O3P+ and a molecular weight of 526.54 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole
PubChem CID67571937
Molecular FormulaC28H31F2N3O3P+
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Namedihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole
SMILESCCC(CC)CC(F)(F)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O
InChIInChI=1S/C28H29F2N3.HO3P/c1-3-22(4-2)20-27(29,30)26-31-21-33(32-26)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-4(2)3/h5-19,21-22H,3-4,20H2,1-2H3;(H-,1,2,3)/p+1
InChIKeySLLBXQRDXJJHCV-UHFFFAOYSA-O
XLogP6.66
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole?
The IUPAC name of dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole (CID 67571937) is dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole.
What is the SMILES notation for dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole?
The canonical SMILES for dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole is CCC(CC)CC(F)(F)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole?
The InChIKey is SLLBXQRDXJJHCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29F2N3.HO3P/c1-3-22(4-2)20-27(29,30)26-31-21-33(32-26)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-4(2)3/h5-19,21-22H,3-4,20H2,1-2H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole?
dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole has a molecular weight of 526.54 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole is sourced from PubChem (CID 67571937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).