3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
-1.3675 2.7107 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 0.3100 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 0.3101 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 1.5402 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 1.5402 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 0.3307 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 0.3307 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 -0.9009 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -0.9009 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 1.5378 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 1.5376 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 -0.8811 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 -0.8812 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 2.6907 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 2.6907 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 4.0165 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 4.0165 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 -1.4566 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -1.4565 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 -1.4573 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -1.4573 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 -2.6194 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7490 -2.6193 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7487 -2.6203 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 -2.6202 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -3.2013 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1338 -3.2011 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 -1.8656 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -1.8656 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 1.5831 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 1.5829 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 4.8351 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 4.1218 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 4.1220 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 4.1217 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 4.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0326 4.1217 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6853 -1.0156 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -1.0154 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 -1.0169 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -1.0169 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -3.0721 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 -3.0719 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -3.0736 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 -3.0736 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 -4.1069 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 -4.1066 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 15 1 0 0 0 0
2 6 2 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
4.2 InChI
InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3
4.3 InChIKey
STTGYIUESPWXOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=CC=C4)C5=CC=CC=C5
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
