444098
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8.8575
7.9909
6.5959
2.4934
3.5422
8.8626
8.8953
7.428
10.3609
8.3741
8.0799
9.6779
9.3512
8.1126
7.7814
9.6779
7.1356
6.8742
5.9297
9.3839
8.4067
5.9297
6.8742
10.6223
7.1682
5.1339
10.9148
9.9268
10.655
8.1825
10.9475
11.8608
11.8608
9.9766
5.1338
4.2116
7.8181
12.6565
7.5898
12.6593
3.4157
8.2239
13.5799
7.2652
7.3534
6.6972
11.0588
6.732
5.5893
4.7986
10.4338
10.2836
9.4198
11.0848
8.6986
8.6105
9.4773
10.3442
10.476
4.7584
4.6404
5.5092
3.7562
4.5468
7.2015
13.032
13.1499
12.281
12.5836
7.8589
8.8404
14.0749
13.6556
7.6235
2
-1.1532
5.2169
4.1902
-0.1996
1.1788
0.2103
-2.4628
-1.1262
-1.1262
1.774
0.8295
0.8623
1.774
-3.0821
2.5794
-3.0494
0.5681
-0.3763
-0.6377
-3.9938
-3.9938
-1.6147
-1.8762
0.5681
-2.788
-0.0322
-0.3436
2.5917
-2.788
3.4954
-1.8435
-0.6051
-1.5821
-4.7992
-2.2202
-0.4187
-4.8023
0.0005
4.3008
-2.1841
0.1869
-5.7162
-1.7936
2.923
2.1308
1.0065
1.0084
-3.2286
0.3885
0.4893
2.2348
3.0987
2.9486
-3.2348
3.1519
3.944
-5.1667
-5.2985
-4.4317
-1.7268
-2.5956
-2.7136
-0.8394
-0.9402
-4.7368
-0.4928
0.376
0.4939
-2.7995
-6.2174
-5.7816
-2.1668
-1.1782
5.7162
0.1758
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1580
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB800000000200000000000000000000162040800000000000000000000818000001E00000800000C08819E00028892081200A80324F24C00828020210220089821304498082072C09091844008648000C8C8079859020E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-21,23-diid-2-yl]propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+)
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphine-21,23-diid-2-yl]propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KABFMIBPWCXCRK-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
616.177293
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C34H32FeN4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
616.48728
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
101
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
616.177293
43
0
0
0
0
0
0
0
2
9