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

C32H26F12N6P2 — CID 10795342

IUPAC2-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
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(-c2ccc(C[n+]3ccc(-c4cc[n+](Cc5ccc(-c6ccccn6)nc5)cc4)cc3)cn2)nc1
InChIInChI=1S/C32H26N6.2F6P/c1-3-15-33-29(5-1)31-9-7-25(21-35-31)23-37-17-11-27(12-18-37)28-13-19-38(20-14-28)24-26-8-10-32(36-22-26)30-6-2-4-16-34-30;2*1-7(2,3,4,5)6/h1-22H,23-24H2;;/q+2;2*-1
InChIKeyOCRQUNDSYCEODW-UHFFFAOYSA-N
MW784.53 g/mol
LogP11.70
Rot. Bonds7

About 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

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 (PubChem CID 10795342) has the molecular formula C32H26F12N6P2 and a molecular weight of 784.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10795342
Molecular FormulaC32H26F12N6P2
Molecular Weight784.53 g/mol
Exact Mass784.15
IUPAC Name2-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
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(-c2ccc(C[n+]3ccc(-c4cc[n+](Cc5ccc(-c6ccccn6)nc5)cc4)cc3)cn2)nc1
InChIInChI=1S/C32H26N6.2F6P/c1-3-15-33-29(5-1)31-9-7-25(21-35-31)23-37-17-11-27(12-18-37)28-13-19-38(20-14-28)24-26-8-10-32(36-22-26)30-6-2-4-16-34-30;2*1-7(2,3,4,5)6/h1-22H,23-24H2;;/q+2;2*-1
InChIKeyOCRQUNDSYCEODW-UHFFFAOYSA-N
XLogP11.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.53
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(-c2ccc(C[n+]3ccc(-c4cc[n+](Cc5ccc(-c6ccccn6)nc5)cc4)cc3)cn2)nc1.
What is the InChIKey of 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?
The InChIKey is OCRQUNDSYCEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6.2F6P/c1-3-15-33-29(5-1)31-9-7-25(21-35-31)23-37-17-11-27(12-18-37)28-13-19-38(20-14-28)24-26-8-10-32(36-22-26)30-6-2-4-16-34-30;2*1-7(2,3,4,5)6/h1-22H,23-24H2;;/q+2;2*-1.
What are the key properties of 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?
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 has a molecular weight of 784.53 g/mol, XLogP of 11.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10795342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).