[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium

C30H28FN3P+ — CID 88507167

IUPAC[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium
SMILESCC(C)c1nnn(-c2ccc(F)cc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28FN3P/c1-23(2)30-29(34(33-32-30)25-20-18-24(31)19-21-25)22-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,23H,22H2,1-2H3/q+1
InChIKeyFDHPJJRHDAEGKP-UHFFFAOYSA-N
MW480.55 g/mol
LogP6.02
Rot. Bonds7

About [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium

[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium (PubChem CID 88507167) has the molecular formula C30H28FN3P+ and a molecular weight of 480.55 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium
PubChem CID88507167
Molecular FormulaC30H28FN3P+
Molecular Weight480.55 g/mol
Exact Mass480.20
IUPAC Name[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium
SMILESCC(C)c1nnn(-c2ccc(F)cc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28FN3P/c1-23(2)30-29(34(33-32-30)25-20-18-24(31)19-21-25)22-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,23H,22H2,1-2H3/q+1
InChIKeyFDHPJJRHDAEGKP-UHFFFAOYSA-N
XLogP6.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium?
The IUPAC name of [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium (CID 88507167) is [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium?
The canonical SMILES for [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium is CC(C)c1nnn(-c2ccc(F)cc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium?
The InChIKey is FDHPJJRHDAEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3P/c1-23(2)30-29(34(33-32-30)25-20-18-24(31)19-21-25)22-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,23H,22H2,1-2H3/q+1.
What are the key properties of [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium?
[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium has a molecular weight of 480.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 88507167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).