3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C162H100S4 — CID 167602678

IUPAC3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4c5c(cccc35)-c3ccccc3S4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-c3ccccc3)c2c1[2H].[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2
InChIInChI=1S/3C42H26S.C36H22S/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)40-32-17-4-6-19-34(32)41(35-20-7-5-18-33(35)40)37-24-25-39-42-31(21-11-22-36(37)42)30-16-8-9-23-38(30)43-39;1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)37-25-26-39-42-31(18-10-19-36(37)42)30-13-8-9-20-38(30)43-39;1-2-13-27(14-3-1)28-15-4-5-17-30(28)40-32-18-6-8-20-34(32)41(35-21-9-7-19-33(35)40)37-25-26-39-42-31(22-12-23-36(37)42)29-16-10-11-24-38(29)43-39;1-2-11-23(12-3-1)34-26-14-4-6-16-28(26)35(29-17-7-5-15-27(29)34)31-21-22-33-36-25(18-10-19-30(31)36)24-13-8-9-20-32(24)37-33/h3*1-26H;1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,26D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,26D;6D,7D,8D,9D,18D,19D,20D,21D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D
InChIKeyJYLBMCRQTGWCML-BPXGWVHUSA-N
MW2254.33 g/mol
LogP47.45
Rot. Bonds11

About 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 167602678) has the molecular formula C162H100S4 and a molecular weight of 2254.33 g/mol. Its IUPAC name is 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

Compound Name3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
PubChem CID167602678
Molecular FormulaC162H100S4
Molecular Weight2254.33 g/mol
Exact Mass2252.17
IUPAC Name3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4c5c(cccc35)-c3ccccc3S4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-c3ccccc3)c2c1[2H].[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2
InChIInChI=1S/3C42H26S.C36H22S/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)40-32-17-4-6-19-34(32)41(35-20-7-5-18-33(35)40)37-24-25-39-42-31(21-11-22-36(37)42)30-16-8-9-23-38(30)43-39;1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)37-25-26-39-42-31(18-10-19-36(37)42)30-13-8-9-20-38(30)43-39;1-2-13-27(14-3-1)28-15-4-5-17-30(28)40-32-18-6-8-20-34(32)41(35-21-9-7-19-33(35)40)37-25-26-39-42-31(22-12-23-36(37)42)29-16-10-11-24-38(29)43-39;1-2-11-23(12-3-1)34-26-14-4-6-16-28(26)35(29-17-7-5-15-27(29)34)31-21-22-33-36-25(18-10-19-30(31)36)24-13-8-9-20-32(24)37-33/h3*1-26H;1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,26D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,26D;6D,7D,8D,9D,18D,19D,20D,21D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D
InChIKeyJYLBMCRQTGWCML-BPXGWVHUSA-N
XLogP47.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms166
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002254.33
LogP ≤ 547.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene with MolForge

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Related Compounds

3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 165153880
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 167406576
3,5,6,10,11,12,14,15,16-nonadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 165153843
3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 165153805
1,3,4,6,7,8-hexadeuterio-9-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167406933
1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 155641577
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045211
3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045853
12-(12-phenylbenzo[a]anthracen-7-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046066
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
CID 167425230
12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 162480206
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenylnaphthalen-1-yl)anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(5-phenylnaphthalen-1-yl)-10-(3-phenylphenyl)anthracene
CID 167665462

Frequently Asked Questions

What is the IUPAC name of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The IUPAC name of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 167602678) is 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.
What is the SMILES notation for 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The canonical SMILES for 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c2c(-c3ccc4c5c(cccc35)-c3ccccc3S4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-c3ccccc3)c2c1[2H].[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.[2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.
What is the InChIKey of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The InChIKey is JYLBMCRQTGWCML-BPXGWVHUSA-N. The full InChI is InChI=1S/3C42H26S.C36H22S/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)40-32-17-4-6-19-34(32)41(35-20-7-5-18-33(35)40)37-24-25-39-42-31(21-11-22-36(37)42)30-16-8-9-23-38(30)43-39;1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)37-25-26-39-42-31(18-10-19-36(37)42)30-13-8-9-20-38(30)43-39;1-2-13-27(14-3-1)28-15-4-5-17-30(28)40-32-18-6-8-20-34(32)41(35-21-9-7-19-33(35)40)37-25-26-39-42-31(22-12-23-36(37)42)29-16-10-11-24-38(29)43-39;1-2-11-23(12-3-1)34-26-14-4-6-16-28(26)35(29-17-7-5-15-27(29)34)31-21-22-33-36-25(18-10-19-30(31)36)24-13-8-9-20-32(24)37-33/h3*1-26H;1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,26D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,26D;6D,7D,8D,9D,18D,19D,20D,21D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D.
What are the key properties of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 2254.33 g/mol, XLogP of 47.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 167602678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).