1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate

C74H74F60N10P10 — CID 46222002

About 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate

1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate (PubChem CID 46222002) has the molecular formula C74H74F60N10P10 and a molecular weight of 2553.10 g/mol. Its IUPAC name is 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate.

Molecular Properties

• Compound Name: 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate
• PubChem CID: 46222002
• Molecular Formula: C74H74F60N10P10
• Molecular Weight: 2553.10 g/mol
• Exact Mass: 2552.25
• IUPAC Name: 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate
• SMILES: CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C74H74N10.10F6P/c1-5-75-29-9-63(10-30-75)67-17-37-79(38-18-67)55-59-49-60(56-80-39-19-68(20-40-80)64-11-31-76(6-2)32-12-64)52-73(51-59)83-45-25-71(26-46-83)72-27-47-84(48-28-72)74-53-61(57-81-41-21-69(22-42-81)65-13-33-77(7-3)34-14-65)50-62(54-74)58-82-43-23-70(24-44-82)66-15-35-78(8-4)36-16-66;10*1-7(2,3,4,5)6/h9-54H,5-8,55-58H2,1-4H3;;;;;;;;;;/q+10;10*-1
• InChIKey: KXECIWFKZNUDQO-UHFFFAOYSA-N
• XLogP: 42.97
• TPSA: 38.80 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2553.10
LogP ≤ 5	42.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate?

The IUPAC name of 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate (CID 46222002) is 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate.

What is the SMILES notation for 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate?

The canonical SMILES for 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate is CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.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 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate?

The InChIKey is KXECIWFKZNUDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74N10.10F6P/c1-5-75-29-9-63(10-30-75)67-17-37-79(38-18-67)55-59-49-60(56-80-39-19-68(20-40-80)64-11-31-76(6-2)32-12-64)52-73(51-59)83-45-25-71(26-46-83)72-27-47-84(48-28-72)74-53-61(57-81-41-21-69(22-42-81)65-13-33-77(7-3)34-14-65)50-62(54-74)58-82-43-23-70(24-44-82)66-15-35-78(8-4)36-16-66;10*1-7(2,3,4,5)6/h9-54H,5-8,55-58H2,1-4H3;;;;;;;;;;/q+10;10*-1.

What are the key properties of 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate?

1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate has a molecular weight of 2553.10 g/mol, XLogP of 42.97, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium decahexafluorophosphate is sourced from PubChem (CID 46222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).