[6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane

C130H76F35N8O5P5 — CID 158642627

IUPAC[6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane
SMILESC=P(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)c1c(F)c(F)c(Oc2ccccn2)c(F)c1F.C=P(c1ccc(C(F)(F)F)cc1)(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)c1c(F)c(F)c(Oc2ccccn2)c(F)c1F.C=P(c1ccc(C)cc1)(c1ccc(C(F)(F)F)cc1)c1cccc(-c2cc(-c3cccc(P(=C)(c4ccc(C)cc4)c4ccc(C(F)(F)F)cc4)n3)cc(-c3cccc(P(=C)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)n3)c2)n1
InChIInChI=1S/C66H48F12N3P3.C34H14F12N3O3P.C30H14F11N2O2P/c1-42-15-27-51(28-16-42)82(3,53-31-19-47(20-32-53)63(67,68)69)60-12-6-9-57(79-60)44-39-45(58-10-7-13-61(80-58)83(4,52-29-17-43(2)18-30-52)54-33-21-48(22-34-54)64(70,71)72)41-46(40-44)59-11-8-14-62(81-59)84(5,55-35-23-49(24-36-55)65(73,74)75)56-37-25-50(26-38-56)66(76,77)78;1-53(32-23(41)17(35)29(18(36)24(32)42)50-14-8-2-5-11-47-14,33-25(43)19(37)30(20(38)26(33)44)51-15-9-3-6-12-48-15)34-27(45)21(39)31(22(40)28(34)46)52-16-10-4-7-13-49-16;1-46(15-10-8-14(9-11-15)30(39,40)41,28-22(35)18(31)26(19(32)23(28)36)44-16-6-2-4-12-42-16)29-24(37)20(33)27(21(34)25(29)38)45-17-7-3-5-13-43-17/h6-41H,3-5H2,1-2H3;2-13H,1H2;2-13H,1H2
InChIKeyIAORMPRKNOFBJD-UHFFFAOYSA-N
MW2649.89 g/mol
LogP31.30
Rot. Bonds28

About [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane

[6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane (PubChem CID 158642627) has the molecular formula C130H76F35N8O5P5 and a molecular weight of 2649.89 g/mol. Its IUPAC name is [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane.

Molecular Properties

Compound Name[6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane
PubChem CID158642627
Molecular FormulaC130H76F35N8O5P5
Molecular Weight2649.89 g/mol
Exact Mass2648.41
IUPAC Name[6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane
SMILESC=P(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)c1c(F)c(F)c(Oc2ccccn2)c(F)c1F.C=P(c1ccc(C(F)(F)F)cc1)(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)c1c(F)c(F)c(Oc2ccccn2)c(F)c1F.C=P(c1ccc(C)cc1)(c1ccc(C(F)(F)F)cc1)c1cccc(-c2cc(-c3cccc(P(=C)(c4ccc(C)cc4)c4ccc(C(F)(F)F)cc4)n3)cc(-c3cccc(P(=C)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)n3)c2)n1
InChIInChI=1S/C66H48F12N3P3.C34H14F12N3O3P.C30H14F11N2O2P/c1-42-15-27-51(28-16-42)82(3,53-31-19-47(20-32-53)63(67,68)69)60-12-6-9-57(79-60)44-39-45(58-10-7-13-61(80-58)83(4,52-29-17-43(2)18-30-52)54-33-21-48(22-34-54)64(70,71)72)41-46(40-44)59-11-8-14-62(81-59)84(5,55-35-23-49(24-36-55)65(73,74)75)56-37-25-50(26-38-56)66(76,77)78;1-53(32-23(41)17(35)29(18(36)24(32)42)50-14-8-2-5-11-47-14,33-25(43)19(37)30(20(38)26(33)44)51-15-9-3-6-12-48-15)34-27(45)21(39)31(22(40)28(34)46)52-16-10-4-7-13-49-16;1-46(15-10-8-14(9-11-15)30(39,40)41,28-22(35)18(31)26(19(32)23(28)36)44-16-6-2-4-12-42-16)29-24(37)20(33)27(21(34)25(29)38)45-17-7-3-5-13-43-17/h6-41H,3-5H2,1-2H3;2-13H,1H2;2-13H,1H2
InChIKeyIAORMPRKNOFBJD-UHFFFAOYSA-N
XLogP31.30
TPSA149.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002649.89
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane with MolForge

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Related Compounds

1,3-Bis(trifluoromethyl)benzene-5-ide;bis(copper(1+));2-[[2-(dipyridin-2-ylmethoxy)phenoxy]-pyridin-2-ylmethyl]pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 168333700
2-[(26,27,28-Tripyridin-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl)oxy]pyridine
CID 15514514
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridin-2-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]pyridine
CID 57968013
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridin-2-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]pyridine
CID 57968081
2-[2-[1-[[2-[[4-(1-Benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-5-[[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-4-[[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-2-yl]-4-pyridinyl]ethylphosphonic acid
CID 132268845
2-[2-[1-[[2-[[4-(1-Hexylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-5-[[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-4-[[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-2-yl]-4-pyridinyl]ethylphosphonic acid
CID 132268846
(2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
CID 137423629
(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
CID 137423743
Bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]phosphane
CID 144421118
2-(1,1-Difluoro-2-methoxyethyl)-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]oxy]pyridine;2-(1,1-difluoro-2-methoxyethyl)-5-[[3-(2-methoxyphenyl)-2-pyridinyl]oxy]pyridine;ethane
CID 145276172
3-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b]phosphindol-4-id-5-yl]pyridine;4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b]phosphindol-4-id-5-yl]pyridine;5-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b]phosphindol-4-id-5-yl]pyridine;4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;hexakis(platinum(2+))
CID 157088570
2-Tert-butyl-3-fluoro-6-(2-methylpropyl)pyridine;2-cyclobutyl-6-(2-methylpropyl)pyridine;2-cyclopentyl-6-(2-methylpropyl)pyridine;2-cyclopropyl-6-(2-methylpropyl)pyridine;2-(2,2-dimethylpropyl)-6-ethoxypyridine;2-(2,2-dimethylpropyl)-6-methoxypyridine;2-(3-methylbutyl)pyridine;2-methyl-6-(3-methylbutyl)pyridine;2-(2-methylpropyl)-5-(trifluoromethyl)pyridine;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine
CID 157104690

Frequently Asked Questions

What is the IUPAC name of [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane?
The IUPAC name of [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane (CID 158642627) is [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane.
What is the SMILES notation for [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane?
The canonical SMILES for [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane is C=P(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)c1c(F)c(F)c(Oc2ccccn2)c(F)c1F.C=P(c1ccc(C(F)(F)F)cc1)(c1c(F)c(F)c(Oc2ccccn2)c(F)c1F)c1c(F)c(F)c(Oc2ccccn2)c(F)c1F.C=P(c1ccc(C)cc1)(c1ccc(C(F)(F)F)cc1)c1cccc(-c2cc(-c3cccc(P(=C)(c4ccc(C)cc4)c4ccc(C(F)(F)F)cc4)n3)cc(-c3cccc(P(=C)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)n3)c2)n1.
What is the InChIKey of [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane?
The InChIKey is IAORMPRKNOFBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48F12N3P3.C34H14F12N3O3P.C30H14F11N2O2P/c1-42-15-27-51(28-16-42)82(3,53-31-19-47(20-32-53)63(67,68)69)60-12-6-9-57(79-60)44-39-45(58-10-7-13-61(80-58)83(4,52-29-17-43(2)18-30-52)54-33-21-48(22-34-54)64(70,71)72)41-46(40-44)59-11-8-14-62(81-59)84(5,55-35-23-49(24-36-55)65(73,74)75)56-37-25-50(26-38-56)66(76,77)78;1-53(32-23(41)17(35)29(18(36)24(32)42)50-14-8-2-5-11-47-14,33-25(43)19(37)30(20(38)26(33)44)51-15-9-3-6-12-48-15)34-27(45)21(39)31(22(40)28(34)46)52-16-10-4-7-13-49-16;1-46(15-10-8-14(9-11-15)30(39,40)41,28-22(35)18(31)26(19(32)23(28)36)44-16-6-2-4-12-42-16)29-24(37)20(33)27(21(34)25(29)38)45-17-7-3-5-13-43-17/h6-41H,3-5H2,1-2H3;2-13H,1H2;2-13H,1H2.
What are the key properties of [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane?
[6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane has a molecular weight of 2649.89 g/mol, XLogP of 31.30, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,5-bis[6-[methylidene-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphanyl]-2-pyridinyl]phenyl]-2-pyridinyl]-methylidene-bis[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-bis(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-[4-(trifluoromethyl)phenyl]-λ5-phosphane;methylidene-tris(2,3,5,6-tetrafluoro-4-pyridin-2-yloxyphenyl)-λ5-phosphane is sourced from PubChem (CID 158642627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).