4112336
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2.3008
4.4524
8.5184
12.5184
11.5184
11.5184
5.2427
8.402
7.5864
4.5021
3.1531
7.0184
6.1949
7.5184
9.0184
8.2215
5.8204
5.8204
6.6865
4.9544
6.6865
5.8365
4.9544
4.9385
6.0296
4.0364
4.0444
7.4235
5.4784
6.6095
3.9696
5.1642
6.1212
4.4937
3.3268
3.6276
6.7015
5.7792
4.1516
2.342
2.6428
4.7944
8.5184
2
6.2082
7.7015
6.7149
8.2082
9.0184
7.7148
10.0184
10.0184
10.5184
11.5184
7.7282
6.7282
8.2349
6.2349
7.7416
6.7416
6.3598
7.2532
4.8468
6.8985
7.297
6.4003
4.4388
3.4264
3.8228
3.5111
6.7318
4.0952
4.0261
7.2084
6.1777
3.541
1.9435
1.3894
5.5882
8.0074
2.5706
6.409
8.8281
10.3284
10.3284
8.8415
6.4141
8.8548
5.6149
8.0557
6.4357
5.216
7.2481
7.1622
5.4302
4.4302
6.4302
5.0781
3.4502
-0.0274
-1.84
1.4121
4.5642
-1.1899
5.4302
4.5642
-4.6385
3.4893
1.4893
2.9893
2.9893
1.9893
0.4478
1.9893
-0.08
4.4611
0.4409
1.4824
3.6564
4.429
-0.2411
3.163
-1.0905
5.195
4.6027
2.397
4.1026
-2.0521
6.1347
5.5423
2.5706
4.2763
6.3084
5.4302
3.5102
-2.9219
-2.0444
-3.7841
-2.9065
6.2962
-3.7764
6.2962
4.5642
5.4302
5.4302
-5.5084
-5.5161
-6.3705
-6.3859
-7.2404
-7.2481
1.1834
2.7379
3.5999
1.4067
2.097
0.7058
-0.447
0.5517
-0.1412
1.7986
5.0874
4.1278
4.5776
5.9671
6.6097
5.65
2.0956
3.6179
-2.9267
-1.505
1.2
-4.3234
-2.9017
6.8332
4.0272
-4.6337
-4.9815
-6.3657
-6.3907
-7.7749
-7.7874
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1700
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07FB980060000000000000000000000000162C000003C60C183000000005881D400001F02180800000F0EC19A343DF693EA1200A802377774008284293127201EF8212E6E988826F2C39793C4700864D433C8D8279DDCF2CF84208020000800008841044000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-anilinophenyl)-6-(5-chloro-2-hydroxy-phenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-(5-chloranyl-2-oxidanyl-phenyl)-8-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-6a-(4-chlorophenyl)-2-(4-phenylazanylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-anilinophenyl)-6-(5-chloro-2-hydroxy-phenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindol[5,6-e]isoindole-1,3,7,9-diquinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C44H31Cl3F3N5O5/c45-24-8-6-22(7-9-24)43-33(40(58)55(42(43)60)53-38-34(47)18-23(21-51-38)44(48,49)50)20-31-29(37(43)32-19-25(46)10-17-35(32)56)15-16-30-36(31)41(59)54(39(30)57)28-13-11-27(12-14-28)52-26-4-2-1-3-5-26/h1-15,17-19,21,30-31,33,36-37,52,56H,16,20H2,(H,51,53)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RSOXIPQNDBFMEG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
8.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
871.134287
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C44H31Cl3F3N5O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
873.10165
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C=C2C(CC3C(=O)N(C(=O)C3(C2C4=C(C=CC(=C4)Cl)O)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7C1C(=O)N(C7=O)C8=CC=C(C=C8)NC9=CC=CC=C9
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C=C2C(CC3C(=O)N(C(=O)C3(C2C4=C(C=CC(=C4)Cl)O)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7C1C(=O)N(C7=O)C8=CC=C(C=C8)NC9=CC=CC=C9
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
132
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
871.134287
60
6
0
6
0
0
0
0
1
48