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130787-40-5 | Pyridinium, 2,4,6-triphenyl-1-(1,5,6-trimethyl-1H-benzimidazol-2-yl)-, iodide (1:1)
CAS No: 130787-40-5 Catalog No: AG000UYG MDL No:
Product Description
Catalog Number:
AG000UYG
Chemical Name:
Pyridinium, 2,4,6-triphenyl-1-(1,5,6-trimethyl-1H-benzimidazol-2-yl)-, iodide (1:1)
CAS Number:
130787-40-5
Molecular Formula:
C33H28IN3
Molecular Weight:
593.5000
IUPAC Name:
1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole;iodide
InChI:
InChI=1S/C33H28N3.HI/c1-23-19-29-32(20-24(23)2)35(3)33(34-29)36-30(26-15-9-5-10-16-26)21-28(25-13-7-4-8-14-25)22-31(36)27-17-11-6-12-18-27;/h4-22H,1-3H3;1H/q+1;/p-1
InChI Key:
BKFWUMXLMGMDTK-UHFFFAOYSA-M
SMILES:
Cc1cc2c(cc1C)nc(n2C)[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.[I-]
Properties
Complexity:
663
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
593.133g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
593.512g/mol
Monoisotopic Mass:
593.133g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
21.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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