(4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride

C53H45ClF6NO4P — CID 157141210

IUPAC(4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride
SMILESCOC(=O)c1ccc(C=CC(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H24O2P.C26H21F6NO2.ClH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-35-24(34)20-6-3-17(4-7-20)2-5-18(14-15-25(27,28)29)21-10-13-23(33-16-21)19-8-11-22(12-9-19)26(30,31)32;/h2-20H,21H2,1H3;2-13,16,18H,14-15H2,1H3;1H/q+1;;/p-1
InChIKeyAKFBUZLQHHURBJ-UHFFFAOYSA-M
MW940.36 g/mol
LogP9.66
Rot. Bonds13

About (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride

(4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride (PubChem CID 157141210) has the molecular formula C53H45ClF6NO4P and a molecular weight of 940.36 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride
PubChem CID157141210
Molecular FormulaC53H45ClF6NO4P
Molecular Weight940.36 g/mol
Exact Mass939.27
IUPAC Name(4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride
SMILESCOC(=O)c1ccc(C=CC(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H24O2P.C26H21F6NO2.ClH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-35-24(34)20-6-3-17(4-7-20)2-5-18(14-15-25(27,28)29)21-10-13-23(33-16-21)19-8-11-22(12-9-19)26(30,31)32;/h2-20H,21H2,1H3;2-13,16,18H,14-15H2,1H3;1H/q+1;;/p-1
InChIKeyAKFBUZLQHHURBJ-UHFFFAOYSA-M
XLogP9.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.36
LogP ≤ 59.66
H-Bond Donors ≤ 50
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-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride?
The IUPAC name of (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride (CID 157141210) is (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride is COC(=O)c1ccc(C=CC(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride?
The InChIKey is AKFBUZLQHHURBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24O2P.C26H21F6NO2.ClH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-35-24(34)20-6-3-17(4-7-20)2-5-18(14-15-25(27,28)29)21-10-13-23(33-16-21)19-8-11-22(12-9-19)26(30,31)32;/h2-20H,21H2,1H3;2-13,16,18H,14-15H2,1H3;1H/q+1;;/p-1.
What are the key properties of (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride?
(4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride has a molecular weight of 940.36 g/mol, XLogP of 9.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 4-[6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;chloride is sourced from PubChem (CID 157141210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).