2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium

C38H30F3NO2P2 — CID 19800386

IUPAC2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium
SMILESO=C([O-])C(F)(F)F.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30NP2.C2HF3O2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;3-2(4,5)1(6)7/h1-30H;(H,6,7)/q+1;/p-1
InChIKeyNDLHFNFVQBXEPE-UHFFFAOYSA-M
MW651.61 g/mol
LogP6.37
Rot. Bonds7

About 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium

2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium (PubChem CID 19800386) has the molecular formula C38H30F3NO2P2 and a molecular weight of 651.61 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium
PubChem CID19800386
Molecular FormulaC38H30F3NO2P2
Molecular Weight651.61 g/mol
Exact Mass651.17
IUPAC Name2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium
SMILESO=C([O-])C(F)(F)F.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30NP2.C2HF3O2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;3-2(4,5)1(6)7/h1-30H;(H,6,7)/q+1;/p-1
InChIKeyNDLHFNFVQBXEPE-UHFFFAOYSA-M
XLogP6.37
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.61
LogP ≤ 56.37
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 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium?
The IUPAC name of 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium (CID 19800386) is 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium?
The canonical SMILES for 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium is O=C([O-])C(F)(F)F.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium?
The InChIKey is NDLHFNFVQBXEPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H30NP2.C2HF3O2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;3-2(4,5)1(6)7/h1-30H;(H,6,7)/q+1;/p-1.
What are the key properties of 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium?
2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium has a molecular weight of 651.61 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;triphenyl-[(triphenyl-λ5-phosphanylidene)amino]phosphanium is sourced from PubChem (CID 19800386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).