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138517-65-4 | Benzamide, N,N'-(11S,12S)-(9,10-dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosphino)-
CAS No: 138517-65-4 Catalog No: AG0019CJ MDL No:
Product Description
Catalog Number:
AG0019CJ
Chemical Name:
Benzamide, N,N'-(11S,12S)-(9,10-dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosphino)-
CAS Number:
138517-65-4
Molecular Formula:
C54H42N2O2P2
Molecular Weight:
812.8710
IUPAC Name:
2-diphenylphosphanyl-N-[(15S,16S)-16-[(2-diphenylphosphanylbenzoyl)amino]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzamide
InChI:
InChI=1S/C54H42N2O2P2/c57-53(45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)55-51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)56-54(58)46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49?,50?,51-,52-/m0/s1
InChI Key:
BEKZNCOFLFMFHP-VRNAFJHGSA-N
SMILES:
O=C(c1ccccc1P(c1ccccc1)c1ccccc1)N[C@H]1C2c3ccccc3C([C@@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1c2cccc1
Properties
Complexity:
1240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
812.272g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
812.89g/mol
Monoisotopic Mass:
812.272g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.7
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