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150058-29-0 | 1H-Benzimidazole-4-carboxylic acid, 2-ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, methyl ester
CAS No: 150058-29-0 Catalog No: AG001MAL MDL No:
Product Description
Catalog Number:
AG001MAL
Chemical Name:
1H-Benzimidazole-4-carboxylic acid, 2-ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, methyl ester
CAS Number:
150058-29-0
Molecular Formula:
C44H36N6O3
Molecular Weight:
696.7950
IUPAC Name:
methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
InChI:
InChI=1S/C44H36N6O3/c1-3-53-43-45-40-38(42(51)52-2)24-15-25-39(40)49(43)30-31-26-28-32(29-27-31)36-22-13-14-23-37(36)41-46-47-48-50(41)44(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29H,3,30H2,1-2H3
InChI Key:
SXMRVYRVVJUQQY-UHFFFAOYSA-N
SMILES:
CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2C(=O)OC
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
696.285g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
696.811g/mol
Monoisotopic Mass:
696.285g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.3
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