4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

C77H104F12N2O20P2 — CID 139041236

IUPAC4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCOCCOc1cc2c(OCCOC)cc1Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)C2.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C65H90O20.C12H14N2.2F6P/c1-66-11-21-76-56-36-47-32-49-39-61(81-26-16-71-6)51(41-60(49)80-25-15-70-5)34-53-43-65(85-30-20-75-10)55(45-64(53)84-29-19-74-9)35-54-44-62(82-27-17-72-7)52(42-63(54)83-28-18-73-8)33-50-40-58(78-23-13-68-3)48(38-59(50)79-24-14-69-4)31-46(56)37-57(47)77-22-12-67-2;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h36-45H,11-35H2,1-10H3;3-10H,1-2H3;;/q;+2;2*-1
InChIKeyAZPGLGSQEOTPMQ-UHFFFAOYSA-N
MW1667.60 g/mol
LogP15.97
Rot. Bonds41

About 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (PubChem CID 139041236) has the molecular formula C77H104F12N2O20P2 and a molecular weight of 1667.60 g/mol. Its IUPAC name is 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

Compound Name4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
PubChem CID139041236
Molecular FormulaC77H104F12N2O20P2
Molecular Weight1667.60 g/mol
Exact Mass1666.65
IUPAC Name4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCOCCOc1cc2c(OCCOC)cc1Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)C2.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C65H90O20.C12H14N2.2F6P/c1-66-11-21-76-56-36-47-32-49-39-61(81-26-16-71-6)51(41-60(49)80-25-15-70-5)34-53-43-65(85-30-20-75-10)55(45-64(53)84-29-19-74-9)35-54-44-62(82-27-17-72-7)52(42-63(54)83-28-18-73-8)33-50-40-58(78-23-13-68-3)48(38-59(50)79-24-14-69-4)31-46(56)37-57(47)77-22-12-67-2;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h36-45H,11-35H2,1-10H3;3-10H,1-2H3;;/q;+2;2*-1
InChIKeyAZPGLGSQEOTPMQ-UHFFFAOYSA-N
XLogP15.97
TPSA192.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.60
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate with MolForge

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Related Compounds

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4-[3-[2-[2-[2-[2,6-Bis[2-(4-pyridin-4-ylphenyl)ethynyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-pyridin-4-ylphenyl]pyridine
CID 101863202
4-[2,5-bis[[(2R)-butan-2-yl]oxy]-4-pyridin-4-ylphenyl]pyridine
CID 102199067
4-[2,5-bis[(2S)-2-methylbutoxy]-4-pyridin-4-ylphenyl]pyridine
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(2R)-1-[4-[(2R)-2-hydroxypropoxy]-2,5-dipyridin-4-ylphenoxy]propan-2-ol
CID 102199069
4,4'-(2,5-Diethoxy-1,4-phenylene)dipyridine
CID 102223892
4,4'-((1e,1'e)-(2,5-Dibutoxy-1,4-phenylene)bis(ethene-2,1-diyl))dipyridine
CID 102232279
5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine
CID 102250625
4-(25,26,27,28-Tetrapropoxy-17-pyridin-4-yl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)pyridine
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1-[2-[[9,19,24,33,35,39,41-Heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium
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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The IUPAC name of 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (CID 139041236) is 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.
What is the SMILES notation for 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The canonical SMILES for 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is COCCOc1cc2c(OCCOC)cc1Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)C2.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The InChIKey is AZPGLGSQEOTPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H90O20.C12H14N2.2F6P/c1-66-11-21-76-56-36-47-32-49-39-61(81-26-16-71-6)51(41-60(49)80-25-15-70-5)34-53-43-65(85-30-20-75-10)55(45-64(53)84-29-19-74-9)35-54-44-62(82-27-17-72-7)52(42-63(54)83-28-18-73-8)33-50-40-58(78-23-13-68-3)48(38-59(50)79-24-14-69-4)31-46(56)37-57(47)77-22-12-67-2;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h36-45H,11-35H2,1-10H3;3-10H,1-2H3;;/q;+2;2*-1.
What are the key properties of 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate has a molecular weight of 1667.60 g/mol, XLogP of 15.97, 41 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19,24,26,28,30,32,34-decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 139041236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).