11027681
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7.5725
6.7635
7.3239
7.2629
8.3815
8.0725
5.8193
8.2395
8.2564
8.8513
6.2688
5.4356
5.8279
5.9608
7.0725
5.9874
8.2877
8.6072
5.2894
9.9601
4.3767
6.5378
5.2014
4.3287
4.3459
3.8947
9.8219
9.0956
9.8056
10.4968
10.2222
11.7024
2
8.0933
4.3426
11.776
2.2563
7.0517
4.3858
2.9551
3.0956
9.88
8.9905
9.737
3.8869
9.2271
5.1996
9.9193
4.5094
5.9179
5.3218
4.2084
4.4965
2.6129
2.3849
3.8842
6.7396
1.771
12.3135
3.7853
8.4054
1.4399
12.2165
10.6677
11.0867
0.1681
0.7559
-1.3089
-0.7765
0.7559
1.707
-0.4688
-0.2372
-0.9518
-0.137
-0.7756
0.063
-1.3825
0.1695
1.707
-1.9352
-1.5872
2.6009
-1.1116
-2.7895
-3.507
2.6009
0.8735
-1.8143
1.1796
0.6976
1.0814
-1.5845
0.3031
-0.2472
-1.2294
0.2412
-0.5169
3.507
-0.4345
-1.8173
-2.7527
3.507
0.5694
-0.724
0.7834
0.9186
-2.1955
1.6956
1.3176
2.5937
-1.7251
-3.4082
-4.1126
2.5937
1.4817
-2.4225
1.781
1.1725
-0.9675
0.9339
4.0427
-3.1385
-2.1263
-0.7061
4.0427
-0.2509
0.5878
-1.6606
-0.0564
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
852
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07C0000000000000000000000000000000183060C183060C1830000183060015400001800000000000E008018003000800000008002204200000200002000000888000000880820228011108020002080000888070080C00F80000000001000000000000000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C41H24/c1-2-14-26-25(13-1)37-27-15-3-5-17-29(27)39-33-21-9-7-19-31(33)38(26)32-20-8-10-22-34(32)40(41(37,38)39,30-18-6-4-16-28(30)37)36-24-12-11-23-35(36)39/h1-24H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UCZDRLAIZMPLNB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
9.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
516.187801
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C41H24
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
516.62926
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC=C1C8(C1=CC=CC=C41)C1=CC=CC=C71
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC=C1C8(C1=CC=CC=C41)C1=CC=CC=C71
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
516.187801
41
0
0
0
0
0
0
0
1
1