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76491-30-0 | 1H-1,4,7-Triazonine, 1,4,7-tribenzoyl-4,7-dihydro-, (2Z,5Z,8Z)-
CAS No: 76491-30-0 Catalog No: AG005BLW MDL No:
Product Description
Catalog Number:
AG005BLW
Chemical Name:
1H-1,4,7-Triazonine, 1,4,7-tribenzoyl-4,7-dihydro-, (2Z,5Z,8Z)-
CAS Number:
76491-30-0
Molecular Formula:
C27H21N3O3
Molecular Weight:
435.4739
IUPAC Name:
(4,7-dibenzoyl-1,4,7-triazonin-1-yl)-phenylmethanone
InChI:
InChI=1S/C27H21N3O3/c31-25(22-10-4-1-5-11-22)28-16-18-29(26(32)23-12-6-2-7-13-23)20-21-30(19-17-28)27(33)24-14-8-3-9-15-24/h1-21H
InChI Key:
PTJZRINYOWTMRJ-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)n1ccn(ccn(cc1)C(=O)c1ccccc1)C(=O)c1ccccc1
Properties
Complexity:
662
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
435.158g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
435.483g/mol
Monoisotopic Mass:
435.158g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
4.7
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