1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate

C28H23BrF12N2P2 — CID 11434180

IUPAC1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate
SMILESBrc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc5ccccc5c4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H23BrN2.2F6P/c29-28-9-6-22(7-10-28)20-30-15-11-25(12-16-30)26-13-17-31(18-14-26)21-23-5-8-24-3-1-2-4-27(24)19-23;2*1-7(2,3,4,5)6/h1-19H,20-21H2;;/q+2;2*-1
InChIKeyXMXSSIOPIIOMCB-UHFFFAOYSA-N
MW757.33 g/mol
LogP12.71
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate

1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate (PubChem CID 11434180) has the molecular formula C28H23BrF12N2P2 and a molecular weight of 757.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate
PubChem CID11434180
Molecular FormulaC28H23BrF12N2P2
Molecular Weight757.33 g/mol
Exact Mass756.03
IUPAC Name1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate
SMILESBrc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc5ccccc5c4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H23BrN2.2F6P/c29-28-9-6-22(7-10-28)20-30-15-11-25(12-16-30)26-13-17-31(18-14-26)21-23-5-8-24-3-1-2-4-27(24)19-23;2*1-7(2,3,4,5)6/h1-19H,20-21H2;;/q+2;2*-1
InChIKeyXMXSSIOPIIOMCB-UHFFFAOYSA-N
XLogP12.71
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.33
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium hexahexafluorophosphate
CID 25188746
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1-benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637
4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate
CID 56957123
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium
CID 162779030
8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
CID 46233498
2-(4-bromophenyl)-4-(naphthalen-2-ylmethyl)-1,3-thiazole
CID 19369885
2-pyridin-2-yl-5-[[4-[1-[(6-pyridin-2-yl-3-pyridinyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]pyridine dihexafluorophosphate
CID 10795342
2-bromonaphthalene
CID 50940586
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate (CID 11434180) is 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate is Brc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc5ccccc5c4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate?
The InChIKey is XMXSSIOPIIOMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2.2F6P/c29-28-9-6-22(7-10-28)20-30-15-11-25(12-16-30)26-13-17-31(18-14-26)21-23-5-8-24-3-1-2-4-27(24)19-23;2*1-7(2,3,4,5)6/h1-19H,20-21H2;;/q+2;2*-1.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate?
1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate has a molecular weight of 757.33 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate is sourced from PubChem (CID 11434180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).