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121514-82-7 | Benzene, 1,1'-[2,2-bis[(4-isocyanatophenoxy)methyl]-1,3-propanediylbis(oxy)]bis[4-isocyanato- (9CI)
CAS No: 121514-82-7 Catalog No: AG001552 MDL No:
Product Description
Catalog Number:
AG001552
Chemical Name:
Benzene, 1,1'-[2,2-bis[(4-isocyanatophenoxy)methyl]-1,3-propanediylbis(oxy)]bis[4-isocyanato- (9CI)
CAS Number:
121514-82-7
Molecular Formula:
C33H24N4O8
Molecular Weight:
604.5657
IUPAC Name:
1-isocyanato-4-[3-(4-isocyanatophenoxy)-2,2-bis[(4-isocyanatophenoxy)methyl]propoxy]benzene
InChI:
InChI=1S/C33H24N4O8/c38-21-34-25-1-9-29(10-2-25)42-17-33(18-43-30-11-3-26(4-12-30)35-22-39,19-44-31-13-5-27(6-14-31)36-23-40)20-45-32-15-7-28(8-16-32)37-24-41/h1-16H,17-20H2
InChI Key:
QPWBYVOBRMSSQW-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)OCC(COc1ccc(cc1)N=C=O)(COc1ccc(cc1)N=C=O)COc1ccc(cc1)N=C=O
Properties
Complexity:
907
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
604.159g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
604.575g/mol
Monoisotopic Mass:
604.159g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.2
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