200,000+ products from a single source!
sales@angenechem.com
Home > Imidazoles > 156586-95-7
156586-95-7 | 1H-Benzimidazole-5-sulfonic acid, 2-phenyl-, mixt. with 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione and 1,7,7-trimethyl-3-[(4-methylphenyl)methylene]bicyclo[2.2.1]heptan-2-one (9CI)
CAS No: 156586-95-7 Catalog No: AG001OTW MDL No:
Product Description
Catalog Number:
AG001OTW
Chemical Name:
1H-Benzimidazole-5-sulfonic acid, 2-phenyl-, mixt. with 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione and 1,7,7-trimethyl-3-[(4-methylphenyl)methylene]bicyclo[2.2.1]heptan-2-one (9CI)
CAS Number:
156586-95-7
Molecular Formula:
C51H54N2O7S
Molecular Weight:
839.0487
IUPAC Name:
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-phenyl-3H-benzimidazole-5-sulfonic acid;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
InChI:
InChI=1S/C20H22O3.C18H22O.C13H10N2O3S/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h5-12H,13H2,1-4H3;5-8,11,15H,9-10H2,1-4H3;1-8H,(H,14,15)(H,16,17,18)
InChI Key:
IGCZXBMWUOSPTO-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1.Cc1ccc(cc1)/C=C/1\C(=O)C2(C(C1CC2)(C)C)C.COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
1240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
838.365g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
839.06g/mol
Monoisotopic Mass:
838.365g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.