1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate

C30H27F6N2OP — CID 166628666

IUPAC1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate
SMILESCOc1cccc(C[n+]2cn(Cc3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H27N2O.F6P/c1-33-28-19-11-14-25(20-28)22-32-23-31(21-24-12-5-2-6-13-24)29(26-15-7-3-8-16-26)30(32)27-17-9-4-10-18-27;1-7(2,3,4,5)6/h2-20,23H,21-22H2,1H3;/q+1;-1
InChIKeyCYNUIQSELRZLIE-UHFFFAOYSA-N
MW576.52 g/mol
LogP9.60
Rot. Bonds7

About 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate

1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate (PubChem CID 166628666) has the molecular formula C30H27F6N2OP and a molecular weight of 576.52 g/mol. Its IUPAC name is 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate
PubChem CID166628666
Molecular FormulaC30H27F6N2OP
Molecular Weight576.52 g/mol
Exact Mass576.18
IUPAC Name1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate
SMILESCOc1cccc(C[n+]2cn(Cc3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H27N2O.F6P/c1-33-28-19-11-14-25(20-28)22-32-23-31(21-24-12-5-2-6-13-24)29(26-15-7-3-8-16-26)30(32)27-17-9-4-10-18-27;1-7(2,3,4,5)6/h2-20,23H,21-22H2,1H3;/q+1;-1
InChIKeyCYNUIQSELRZLIE-UHFFFAOYSA-N
XLogP9.60
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium
CID 166514496
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium
CID 102529050
8-fluoro-5-[(3-methoxyphenyl)methyl]-3-phenylpyrazolo[4,3-c]quinoline
CID 2135990
1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
CID 15047337
1-benzyl-5-methoxybenzimidazole
CID 10900689
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
2-(difluoromethyl)-7-[(3-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 95857740
1-benzyl-3-[(3-methoxyphenyl)methyl]-4-methyl-2H-imidazole
CID 174611565
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
CID 80679001

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate?
The IUPAC name of 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate (CID 166628666) is 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate is COc1cccc(C[n+]2cn(Cc3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate?
The InChIKey is CYNUIQSELRZLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2O.F6P/c1-33-28-19-11-14-25(20-28)22-32-23-31(21-24-12-5-2-6-13-24)29(26-15-7-3-8-16-26)30(32)27-17-9-4-10-18-27;1-7(2,3,4,5)6/h2-20,23H,21-22H2,1H3;/q+1;-1.
What are the key properties of 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate?
1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate has a molecular weight of 576.52 g/mol, XLogP of 9.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 166628666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).