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85423-11-6 | Benzene,2-isocyanato-1,3-bis[[2-isocyanato-3-[(2-isocyanatophenyl)methyl]phenyl]methyl]-
CAS No: 85423-11-6 Catalog No: AG004K9B MDL No:
Product Description
Catalog Number:
AG004K9B
Chemical Name:
Benzene,2-isocyanato-1,3-bis[[2-isocyanato-3-[(2-isocyanatophenyl)methyl]phenyl]methyl]-
CAS Number:
85423-11-6
Molecular Formula:
C39H25N5O5
Molecular Weight:
643.6463
IUPAC Name:
2-isocyanato-1,3-bis[[2-isocyanato-3-[(2-isocyanatophenyl)methyl]phenyl]methyl]benzene
InChI:
InChI=1S/C39H25N5O5/c45-22-40-35-16-3-1-8-27(35)18-29-10-5-12-31(37(29)42-24-47)20-33-14-7-15-34(39(33)44-26-49)21-32-13-6-11-30(38(32)43-25-48)19-28-9-2-4-17-36(28)41-23-46/h1-17H,18-21H2
InChI Key:
AHXPEHBCIOCGOK-UHFFFAOYSA-N
SMILES:
O=C=Nc1c(cccc1Cc1cccc(c1N=C=O)Cc1ccccc1N=C=O)Cc1cccc(c1N=C=O)Cc1ccccc1N=C=O
EC Number:
287-215-5
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
643.186g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
643.659g/mol
Monoisotopic Mass:
643.186g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.6
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