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Home> Hot Product Listed 1   > 1-Silaacenaphthylene, 1,2-dihydro-
104736-05-2 structure

1-Silaacenaphthylene, 1,2-dihydro-

CAS No.:104736-05-2
Molecular Weight:867.854
Molecular Formula:C26H32N2O5 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21+,29+,31+,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1
InChkey
PPRQMPUDIUVHQX-PVAVKCHLSA-N
Canonical Smiles
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C
Isomers Smiles
CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(
[C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)
C)OC(=O)C6=CC=CC=C6)OC(=O)C)C
Properties
Density
1.16
Boiling Point
345°C at 760 mmHg
Vapour
1.11E-31mmHg at 25°C
Refractive Index
1.587
Computational chemical data
  • Molecular Weight:867.854g/mol
  • Molecular Formula:C26H32N2O5
  • Compound Is Canonicalized:True
  • Exact Mass:867.295
  • Monoisotopic Mass:867.295
  • Complexity:1810
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:19
  • Topological Polar Surface Area:253A^2
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:13
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PgAAAAAAAAAAAAAAAAAAASAAAAA8YMEABIAAAADBwAAAHgAACAAAD1zhngY+iJIIFgCo AzT3TACCgCA1AiAI2CE4bNgJJvrAtZmGcYhnwAHL6cf8+f6PgAAAAAAAAADCAAYQADCAAAAAAAAA AA==
 
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