4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate

C45H45F18N6P3 — CID 11700906

IUPAC4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate
SMILESCCc1c(C[n+]2ccc(-c3ccncc3)cc2)c(CC)c(C[n+]2ccc(-c3ccncc3)cc2)c(CC)c1C[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C45H45N6.3F6P/c1-4-40-43(31-49-25-13-37(14-26-49)34-7-19-46-20-8-34)41(5-2)45(33-51-29-17-39(18-30-51)36-11-23-48-24-12-36)42(6-3)44(40)32-50-27-15-38(16-28-50)35-9-21-47-22-10-35;3*1-7(2,3,4,5)6/h7-30H,4-6,31-33H2,1-3H3;;;/q+3;3*-1
InChIKeyIZKQMDHMIUSKQP-UHFFFAOYSA-N
MW1104.78 g/mol
LogP17.71
Rot. Bonds12

About 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate

4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate (PubChem CID 11700906) has the molecular formula C45H45F18N6P3 and a molecular weight of 1104.78 g/mol. Its IUPAC name is 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate.

Molecular Properties

Compound Name4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate
PubChem CID11700906
Molecular FormulaC45H45F18N6P3
Molecular Weight1104.78 g/mol
Exact Mass1104.26
IUPAC Name4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate
SMILESCCc1c(C[n+]2ccc(-c3ccncc3)cc2)c(CC)c(C[n+]2ccc(-c3ccncc3)cc2)c(CC)c1C[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C45H45N6.3F6P/c1-4-40-43(31-49-25-13-37(14-26-49)34-7-19-46-20-8-34)41(5-2)45(33-51-29-17-39(18-30-51)36-11-23-48-24-12-36)42(6-3)44(40)32-50-27-15-38(16-28-50)35-9-21-47-22-10-35;3*1-7(2,3,4,5)6/h7-30H,4-6,31-33H2,1-3H3;;;/q+3;3*-1
InChIKeyIZKQMDHMIUSKQP-UHFFFAOYSA-N
XLogP17.71
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.78
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate with MolForge

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Related Compounds

1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
CID 177370087
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178
ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
CID 142013032
1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 15758991
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
CID 11828307
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 10842017
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
CID 11457126

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate?
The IUPAC name of 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate (CID 11700906) is 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate.
What is the SMILES notation for 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate?
The canonical SMILES for 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate is CCc1c(C[n+]2ccc(-c3ccncc3)cc2)c(CC)c(C[n+]2ccc(-c3ccncc3)cc2)c(CC)c1C[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate?
The InChIKey is IZKQMDHMIUSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N6.3F6P/c1-4-40-43(31-49-25-13-37(14-26-49)34-7-19-46-20-8-34)41(5-2)45(33-51-29-17-39(18-30-51)36-11-23-48-24-12-36)42(6-3)44(40)32-50-27-15-38(16-28-50)35-9-21-47-22-10-35;3*1-7(2,3,4,5)6/h7-30H,4-6,31-33H2,1-3H3;;;/q+3;3*-1.
What are the key properties of 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate?
4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate has a molecular weight of 1104.78 g/mol, XLogP of 17.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate is sourced from PubChem (CID 11700906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).