bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate

C40H38F12N8P2 — CID 139194704

IUPACbis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cn(Cc2ccc(-c3ccc(C[n+]4cc[nH]c4)cc3)cc2)cn1.c1cn(Cc2ccc(-c3ccc(C[n+]4cc[nH]c4)cc3)cc2)cn1
InChIInChI=1S/2C20H18N4.2F6P/c2*1-5-19(6-2-17(1)13-23-11-9-21-15-23)20-7-3-18(4-8-20)14-24-12-10-22-16-24;2*1-7(2,3,4,5)6/h2*1-12,15-16H,13-14H2;;/q;;2*-1/p+2
InChIKeyWYZNLXDRGSUWIT-UHFFFAOYSA-P
MW920.72 g/mol
LogP13.29
Rot. Bonds10

About bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate

bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate (PubChem CID 139194704) has the molecular formula C40H38F12N8P2 and a molecular weight of 920.72 g/mol. Its IUPAC name is bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate.

Molecular Properties

Compound Namebis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate
PubChem CID139194704
Molecular FormulaC40H38F12N8P2
Molecular Weight920.72 g/mol
Exact Mass920.25
IUPAC Namebis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cn(Cc2ccc(-c3ccc(C[n+]4cc[nH]c4)cc3)cc2)cn1.c1cn(Cc2ccc(-c3ccc(C[n+]4cc[nH]c4)cc3)cc2)cn1
InChIInChI=1S/2C20H18N4.2F6P/c2*1-5-19(6-2-17(1)13-23-11-9-21-15-23)20-7-3-18(4-8-20)14-24-12-10-22-16-24;2*1-7(2,3,4,5)6/h2*1-12,15-16H,13-14H2;;/q;;2*-1/p+2
InChIKeyWYZNLXDRGSUWIT-UHFFFAOYSA-P
XLogP13.29
TPSA74.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.72
LogP ≤ 513.29
H-Bond Donors ≤ 52
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 bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate?
The IUPAC name of bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate (CID 139194704) is bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate.
What is the SMILES notation for bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate?
The canonical SMILES for bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cn(Cc2ccc(-c3ccc(C[n+]4cc[nH]c4)cc3)cc2)cn1.c1cn(Cc2ccc(-c3ccc(C[n+]4cc[nH]c4)cc3)cc2)cn1.
What is the InChIKey of bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate?
The InChIKey is WYZNLXDRGSUWIT-UHFFFAOYSA-P. The full InChI is InChI=1S/2C20H18N4.2F6P/c2*1-5-19(6-2-17(1)13-23-11-9-21-15-23)20-7-3-18(4-8-20)14-24-12-10-22-16-24;2*1-7(2,3,4,5)6/h2*1-12,15-16H,13-14H2;;/q;;2*-1/p+2.
What are the key properties of bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate?
bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate has a molecular weight of 920.72 g/mol, XLogP of 13.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[[4-[4-(1H-imidazol-3-ium-3-ylmethyl)phenyl]phenyl]methyl]imidazole) dihexafluorophosphate is sourced from PubChem (CID 139194704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).