146670832
  -OEChem-07152006002D

 75 84  0     0  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
146670832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/oAAAAAAAAAAAAAAAAAAAAWLEgAA8eMGDAAAWAFjx/gAAHgAAAAAADAzBngQ/9vcMHECoA7Z3ZACCiC01MqAJ2CE8fNiMbvLEvZuWOSjswBPI6aeY2fOeyAACQAAaACCQAASAADQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-[2-[2-[(Z)-prop-1-enyl]-3-vinyl-benzofuran-7-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzo[f][1,10]phenanthroline

> <PUBCHEM_IUPAC_CAS_NAME>
11-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]-7-benzofuranyl]-5-benzimidazolo[1,2-a]benzimidazolyl]benzo[f][1,10]phenanthroline

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-[2-[3-ethenyl-2-[(<I>Z</I>)-prop-1-enyl]-1-benzofuran-7-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzo[f][1,10]phenanthroline

> <PUBCHEM_IUPAC_NAME>
11-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzo[f][1,10]phenanthroline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzo[f][1,10]phenanthroline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-[2-[2-[(Z)-prop-1-enyl]-3-vinyl-benzofuran-7-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzo[f][1,10]phenanthroline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H27N5O/c1-3-11-37-26(4-2)32-15-9-14-27(41(32)48-37)25-19-21-35-36(24-25)46-34-18-8-7-17-33(34)44-42(46)47(35)38-22-20-31-29-13-6-5-12-28(29)30-16-10-23-43-39(30)40(31)45-38/h3-24H,2H2,1H3/b11-3-

> <PUBCHEM_IUPAC_INCHIKEY>
XLBSKBNAZMMTQX-JYOAFUTRSA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
617.221561

> <PUBCHEM_MOLECULAR_FORMULA>
C42H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
617.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=C(C2=C(O1)C(=CC=C2)C3=CC4=C(C=C3)N(C5=NC6=CC=CC=C6N45)C7=NC8=C(C=C7)C9=CC=CC=C9C1=C8N=CC=C1)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\C1=C(C2=C(O1)C(=CC=C2)C3=CC4=C(C=C3)N(C5=NC6=CC=CC=C6N45)C7=NC8=C(C=C7)C9=CC=CC=C9C1=C8N=CC=C1)C=C

> <PUBCHEM_CACTVS_TPSA>
61.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
617.221561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  26  8
1  39  8
10  13  8
10  20  8
11  14  8
12  21  8
13  23  8
14  16  8
15  16  8
17  26  8
17  32  8
18  19  8
18  22  8
18  24  8
19  25  8
2  10  8
2  7  8
2  9  8
20  30  8
21  24  8
22  27  8
22  33  8
23  31  8
25  28  8
26  29  8
27  28  8
27  35  8
28  38  8
29  34  8
29  36  8
3  8  8
3  9  8
30  31  8
32  37  8
33  40  8
34  39  8
35  41  8
36  37  8
38  42  8
4  13  8
4  9  8
40  41  8
42  43  8
5  12  8
5  19  8
6  25  8
6  43  8
7  11  8
7  8  8
8  15  8

$$$$
