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115722-30-0 | Thieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium, decahydro-2-oxo-1,3-bis(phenylmethyl)-, (OC-6-22)-pentakis(cyano-C)nitrosylferrate(2-) (2:1) (9CI)
CAS No: 115722-30-0 Catalog No: AG000GSO MDL No:
Product Description
Catalog Number:
AG000GSO
Chemical Name:
Thieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium, decahydro-2-oxo-1,3-bis(phenylmethyl)-, (OC-6-22)-pentakis(cyano-C)nitrosylferrate(2-) (2:1) (9CI)
CAS Number:
115722-30-0
Molecular Formula:
C49H50FeN10O3S2
Molecular Weight:
946.9615
IUPAC Name:
azanylidyneoxidanium;3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one;iron(2+);pentacyanide
InChI:
InChI=1S/2C22H25N2OS.5CN.Fe.NO/c2*25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;5*1-2;;1-2/h2*1-6,8-11,19-21H,7,12-16H2;;;;;;;/q2*+1;5*-1;+2;+1
InChI Key:
QKJSDHFNANBJMK-UHFFFAOYSA-N
SMILES:
O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1.O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[O+].[Fe+2]
Properties
Complexity:
534
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
9
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
946.286g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
946.971g/mol
Monoisotopic Mass:
946.286g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
193A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
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