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

C138H138F108N18P18 — CID 46871630

IUPAC1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)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.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
InChIInChI=1S/C138H138N18.18F6P/c1-7-139-49-13-121(14-50-139)127-25-61-145(62-26-127)97-109-85-110(98-146-63-27-128(28-64-146)122-15-51-140(8-2)52-16-122)89-115(88-109)103-151-73-37-133(38-74-151)136-43-79-154(80-44-136)106-118-94-119(107-155-81-45-137(46-82-155)134-39-75-152(76-40-134)104-116-90-111(99-147-65-29-129(30-66-147)123-17-53-141(9-3)54-18-123)86-112(91-116)100-148-67-31-130(32-68-148)124-19-55-142(10-4)56-20-124)96-120(95-118)108-156-83-47-138(48-84-156)135-41-77-153(78-42-135)105-117-92-113(101-149-69-33-131(34-70-149)125-21-57-143(11-5)58-22-125)87-114(93-117)102-150-71-35-132(36-72-150)126-23-59-144(12-6)60-24-126;18*1-7(2,3,4,5)6/h13-96H,7-12,97-108H2,1-6H3;;;;;;;;;;;;;;;;;;/q+18;18*-1
InChIKeyHKKBKEZSOOICKU-UHFFFAOYSA-N
MW4658.06 g/mol
LogP77.45
Rot. Bonds39

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

1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate (PubChem CID 46871630) has the molecular formula C138H138F108N18P18 and a molecular weight of 4658.06 g/mol. Its IUPAC name is 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate.

Molecular Properties

Compound Name1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate
PubChem CID46871630
Molecular FormulaC138H138F108N18P18
Molecular Weight4658.06 g/mol
Exact Mass4656.49
IUPAC Name1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)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.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
InChIInChI=1S/C138H138N18.18F6P/c1-7-139-49-13-121(14-50-139)127-25-61-145(62-26-127)97-109-85-110(98-146-63-27-128(28-64-146)122-15-51-140(8-2)52-16-122)89-115(88-109)103-151-73-37-133(38-74-151)136-43-79-154(80-44-136)106-118-94-119(107-155-81-45-137(46-82-155)134-39-75-152(76-40-134)104-116-90-111(99-147-65-29-129(30-66-147)123-17-53-141(9-3)54-18-123)86-112(91-116)100-148-67-31-130(32-68-148)124-19-55-142(10-4)56-20-124)96-120(95-118)108-156-83-47-138(48-84-156)135-41-77-153(78-42-135)105-117-92-113(101-149-69-33-131(34-70-149)125-21-57-143(11-5)58-22-125)87-114(93-117)102-150-71-35-132(36-72-150)126-23-59-144(12-6)60-24-126;18*1-7(2,3,4,5)6/h13-96H,7-12,97-108H2,1-6H3;;;;;;;;;;;;;;;;;;/q+18;18*-1
InChIKeyHKKBKEZSOOICKU-UHFFFAOYSA-N
XLogP77.45
TPSA69.84 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms282
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004658.06
LogP ≤ 577.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate?
The IUPAC name of 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate (CID 46871630) is 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate.
What is the SMILES notation for 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate?
The canonical SMILES for 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate is CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)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.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-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate?
The InChIKey is HKKBKEZSOOICKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H138N18.18F6P/c1-7-139-49-13-121(14-50-139)127-25-61-145(62-26-127)97-109-85-110(98-146-63-27-128(28-64-146)122-15-51-140(8-2)52-16-122)89-115(88-109)103-151-73-37-133(38-74-151)136-43-79-154(80-44-136)106-118-94-119(107-155-81-45-137(46-82-155)134-39-75-152(76-40-134)104-116-90-111(99-147-65-29-129(30-66-147)123-17-53-141(9-3)54-18-123)86-112(91-116)100-148-67-31-130(32-68-148)124-19-55-142(10-4)56-20-124)96-120(95-118)108-156-83-47-138(48-84-156)135-41-77-153(78-42-135)105-117-92-113(101-149-69-33-131(34-70-149)125-21-57-143(11-5)58-22-125)87-114(93-117)102-150-71-35-132(36-72-150)126-23-59-144(12-6)60-24-126;18*1-7(2,3,4,5)6/h13-96H,7-12,97-108H2,1-6H3;;;;;;;;;;;;;;;;;;/q+18;18*-1.
What are the key properties of 1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate?
1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate has a molecular weight of 4658.06 g/mol, XLogP of 77.45, 39 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-[[3,5-bis[[4-(1-ethylpyridin-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]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium octadecahexafluorophosphate is sourced from PubChem (CID 46871630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).