1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide

C67H59F3INO12P4 — CID 139115417

IUPAC1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide
SMILESCC[C@H]1c2cc3c4cc2O[P@](=O)(c2ccccc2)Oc2cc5c(cc21)[C@H](CC)c1cc2c(cc1O[P@@](=O)(c1ccccc1)O5)O[P@](=O)(c1ccccc1)Oc1cc(c(cc1[C@@H]2CC)[C@H]3CC)O[P@](=O)(c1ccccc1)O4.C[n+]1ccc(C(F)(F)F)cc1.[I-]
InChIInChI=1S/C60H52O12P4.C7H7F3N.HI/c1-5-41-45-29-47-42(6-2)49-31-51-44(8-4)52-32-50-43(7-3)48-30-46(41)54-34-56(48)68-75(63,39-25-17-11-18-26-39)70-58(50)36-60(52)72-76(64,40-27-19-12-20-28-40)71-59(51)35-57(49)69-74(62,38-23-15-10-16-24-38)67-55(47)33-53(45)65-73(61,66-54)37-21-13-9-14-22-37;1-11-4-2-6(3-5-11)7(8,9)10;/h9-36,41-44H,5-8H2,1-4H3;2-5H,1H3;1H/q;+1;/p-1/t41-,42-,43-,44-,73-,74+,75-,76+;;
InChIKeyYFQDCDXRCCYGNC-LDMFOWGKSA-M
MW1378.00 g/mol
LogP13.86
Rot. Bonds8

About 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide

1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide (PubChem CID 139115417) has the molecular formula C67H59F3INO12P4 and a molecular weight of 1378.00 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide
PubChem CID139115417
Molecular FormulaC67H59F3INO12P4
Molecular Weight1378.00 g/mol
Exact Mass1377.20
IUPAC Name1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide
SMILESCC[C@H]1c2cc3c4cc2O[P@](=O)(c2ccccc2)Oc2cc5c(cc21)[C@H](CC)c1cc2c(cc1O[P@@](=O)(c1ccccc1)O5)O[P@](=O)(c1ccccc1)Oc1cc(c(cc1[C@@H]2CC)[C@H]3CC)O[P@](=O)(c1ccccc1)O4.C[n+]1ccc(C(F)(F)F)cc1.[I-]
InChIInChI=1S/C60H52O12P4.C7H7F3N.HI/c1-5-41-45-29-47-42(6-2)49-31-51-44(8-4)52-32-50-43(7-3)48-30-46(41)54-34-56(48)68-75(63,39-25-17-11-18-26-39)70-58(50)36-60(52)72-76(64,40-27-19-12-20-28-40)71-59(51)35-57(49)69-74(62,38-23-15-10-16-24-38)67-55(47)33-53(45)65-73(61,66-54)37-21-13-9-14-22-37;1-11-4-2-6(3-5-11)7(8,9)10;/h9-36,41-44H,5-8H2,1-4H3;2-5H,1H3;1H/q;+1;/p-1/t41-,42-,43-,44-,73-,74+,75-,76+;;
InChIKeyYFQDCDXRCCYGNC-LDMFOWGKSA-M
XLogP13.86
TPSA146.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.00
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide?
The IUPAC name of 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide (CID 139115417) is 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide is CC[C@H]1c2cc3c4cc2O[P@](=O)(c2ccccc2)Oc2cc5c(cc21)[C@H](CC)c1cc2c(cc1O[P@@](=O)(c1ccccc1)O5)O[P@](=O)(c1ccccc1)Oc1cc(c(cc1[C@@H]2CC)[C@H]3CC)O[P@](=O)(c1ccccc1)O4.C[n+]1ccc(C(F)(F)F)cc1.[I-].
What is the InChIKey of 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide?
The InChIKey is YFQDCDXRCCYGNC-LDMFOWGKSA-M. The full InChI is InChI=1S/C60H52O12P4.C7H7F3N.HI/c1-5-41-45-29-47-42(6-2)49-31-51-44(8-4)52-32-50-43(7-3)48-30-46(41)54-34-56(48)68-75(63,39-25-17-11-18-26-39)70-58(50)36-60(52)72-76(64,40-27-19-12-20-28-40)71-59(51)35-57(49)69-74(62,38-23-15-10-16-24-38)67-55(47)33-53(45)65-73(61,66-54)37-21-13-9-14-22-37;1-11-4-2-6(3-5-11)7(8,9)10;/h9-36,41-44H,5-8H2,1-4H3;2-5H,1H3;1H/q;+1;/p-1/t41-,42-,43-,44-,73-,74+,75-,76+;;.
What are the key properties of 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide?
1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide has a molecular weight of 1378.00 g/mol, XLogP of 13.86, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)pyridin-1-ium;25,29,33,37-tetraethyl-3,9,15,21-tetraphenyl-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide;iodide is sourced from PubChem (CID 139115417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).