copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C83H39BCuF28FeN7O- — CID 139124102

IUPACcopper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCN(CCc1ccccn1)CCc1ccccn1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1cccc(F)c1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.[Cu+2].[Fe].[O-2]
InChIInChI=1S/C44H20F8N4.C24BF20.C15H19N3.Cu.Fe.O/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(12-8-14-6-2-4-10-16-14)13-9-15-7-3-5-11-17-15;;;/h1-20H;;2-7,10-11H,8-9,12-13H2,1H3;;;/q;-1;;+2;;-2
InChIKeyBMFCNKLIWFLLNH-UHFFFAOYSA-N
MW1812.42 g/mol
LogP16.93
Rot. Bonds14

About copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139124102) has the molecular formula C83H39BCuF28FeN7O- and a molecular weight of 1812.42 g/mol. Its IUPAC name is copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namecopper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139124102
Molecular FormulaC83H39BCuF28FeN7O-
Molecular Weight1812.42 g/mol
Exact Mass1811.15
IUPAC Namecopper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCN(CCc1ccccn1)CCc1ccccn1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1cccc(F)c1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.[Cu+2].[Fe].[O-2]
InChIInChI=1S/C44H20F8N4.C24BF20.C15H19N3.Cu.Fe.O/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(12-8-14-6-2-4-10-16-14)13-9-15-7-3-5-11-17-15;;;/h1-20H;;2-7,10-11H,8-9,12-13H2,1H3;;;/q;-1;;+2;;-2
InChIKeyBMFCNKLIWFLLNH-UHFFFAOYSA-N
XLogP16.93
TPSA113.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001812.42
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139124102) is copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CN(CCc1ccccn1)CCc1ccccn1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1cccc(F)c1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.[Cu+2].[Fe].[O-2].
What is the InChIKey of copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is BMFCNKLIWFLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20F8N4.C24BF20.C15H19N3.Cu.Fe.O/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(12-8-14-6-2-4-10-16-14)13-9-15-7-3-5-11-17-15;;;/h1-20H;;2-7,10-11H,8-9,12-13H2,1H3;;;/q;-1;;+2;;-2.
What are the key properties of copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1812.42 g/mol, XLogP of 16.93, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper;iron;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;oxygen(2-);5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139124102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).