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68391-20-8 | bis[2-(1h-benzimidazol-1-ylcarbonyl)benzoyl] carbonate
CAS No: 68391-20-8 Catalog No: AG005QO3 MDL No:
Product Description
Catalog Number:
AG005QO3
Chemical Name:
bis[2-(1h-benzimidazol-1-ylcarbonyl)benzoyl] carbonate
CAS Number:
68391-20-8
Molecular Formula:
C31H18N4O7
Molecular Weight:
558.4972
IUPAC Name:
[2-(benzimidazole-1-carbonyl)benzoyl]oxycarbonyl 2-(benzimidazole-1-carbonyl)benzoate
InChI:
InChI=1S/C31H18N4O7/c36-27(34-17-32-23-13-5-7-15-25(23)34)19-9-1-3-11-21(19)29(38)41-31(40)42-30(39)22-12-4-2-10-20(22)28(37)35-18-33-24-14-6-8-16-26(24)35/h1-18H
InChI Key:
GTCSXHLKSPOFNI-UHFFFAOYSA-N
SMILES:
O=C(OC(=O)c1ccccc1C(=O)n1cnc2c1cccc2)OC(=O)c1ccccc1C(=O)n1cnc2c1cccc2
EC Number:
269-933-0
Properties
Complexity:
988
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
558.118g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
558.506g/mol
Monoisotopic Mass:
558.118g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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