2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

C302H105Cl4N21O98S24 — CID 159885077

About 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone (PubChem CID 159885077) has the molecular formula C302H105Cl4N21O98S24 and a molecular weight of 6506.63 g/mol. Its IUPAC name is 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone.

Molecular Properties

• Compound Name: 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
• PubChem CID: 159885077
• Molecular Formula: C302H105Cl4N21O98S24
• Molecular Weight: 6506.63 g/mol
• Exact Mass: 6498.59
• IUPAC Name: 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
• SMILES: NC(=S)C(N)=S.O=C1C(Cl)=C(Cl)C(=O)c2c1cccc2[N+](=O)[O-].O=C1C(Cl)=C(Cl)C(=O)c2ccccc21.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2c1sc1c(=O)c3c([N+](=O)[O-])cccc3c(=O)c12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2c1sc1c(=O)c3cccc([N+](=O)[O-])c3c(=O)c12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4cccc([N+](=O)[O-])c4c(=O)c3sc12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4cccc([N+](=O)[O-])c4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3c([N+](=O)[O-])cccc3c(=O)c12.O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3cccc([N+](=O)[O-])c3c(=O)c12.O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12.O=c1c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3c2c(=O)c2cccc([N+](=O)[O-])c12
• InChI: InChI=1S/4C20H6N2O8S2.3C20H6N2O8S.2C20H7NO6S2.2C20H7NO6S.2C20H8O4S2.C20H8O4S.C10H3Cl2NO4.C10H4Cl2O2.C2H4N2S2/c2*23-13-7-3-1-5-9(21(27)28)11(7)15(25)19-17(13)31-20-16(26)12-8(14(24)18(20)32-19)4-2-6-10(12)22(29)30;2*23-13-7-3-1-5-9(21(27)28)11(7)15(25)19-17(13)31-18-14(24)8-4-2-6-10(22(29)30)12(8)16(26)20(18)32-19;23-15-7-3-1-6-10(22(29)30)12(7)18(26)20-13(15)14-17(25)11-8(16(24)19(14)31-20)4-2-5-9(11)21(27)28;23-15-7-3-1-5-9(21(27)28)11(7)17(25)13-14-18(26)12-8(4-2-6-10(12)22(29)30)16(24)20(14)31-19(13)15;23-15-7-3-1-5-9(21(27)28)11(7)17(25)19-13(15)14-16(24)8-4-2-6-10(22(29)30)12(8)18(26)20(14)31-19;2*22-13-8-4-1-2-5-9(8)14(23)18-17(13)28-19-15(24)10-6-3-7-11(21(26)27)12(10)16(25)20(19)29-18;22-15-8-4-1-2-5-9(8)17(24)19-13(15)14-16(23)10-6-3-7-11(21(26)27)12(10)18(25)20(14)28-19;22-15-8-4-1-2-5-9(8)16(23)19-13(15)14-18(25)12-10(17(24)20(14)28-19)6-3-7-11(12)21(26)27;2*21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18;21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19;11-7-8(12)10(15)6-4(9(7)14)2-1-3-5(6)13(16)17;11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;3-1(5)2(4)6/h4*1-6H;3*1-6H;2*1-7H;2*1-7H;2*1-8H;1-8H;1-3H;1-4H;(H2,3,5)(H2,4,6)
• InChIKey: NUAKKNLODQHYNL-UHFFFAOYSA-N
• XLogP: 45.80
• TPSA: 1895.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 122
• Rotatable Bonds: 19
• Heavy Atoms: 449
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	6506.63
LogP ≤ 5	45.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	122

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?

The IUPAC name of 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone (CID 159885077) is 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone.

What is the SMILES notation for 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?

The canonical SMILES for 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone is NC(=S)C(N)=S.O=C1C(Cl)=C(Cl)C(=O)c2c1cccc2[N+](=O)[O-].O=C1C(Cl)=C(Cl)C(=O)c2ccccc21.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2c1sc1c(=O)c3c([N+](=O)[O-])cccc3c(=O)c12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2c1sc1c(=O)c3cccc([N+](=O)[O-])c3c(=O)c12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4cccc([N+](=O)[O-])c4c(=O)c3sc12.O=c1c2cccc([N+](=O)[O-])c2c(=O)c2sc3c(=O)c4cccc([N+](=O)[O-])c4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3c([N+](=O)[O-])cccc3c(=O)c12.O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3cccc([N+](=O)[O-])c3c(=O)c12.O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12.O=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12.O=c1c2sc3c(=O)c4c([N+](=O)[O-])cccc4c(=O)c3c2c(=O)c2cccc([N+](=O)[O-])c12.

What is the InChIKey of 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?

The InChIKey is NUAKKNLODQHYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H6N2O8S2.3C20H6N2O8S.2C20H7NO6S2.2C20H7NO6S.2C20H8O4S2.C20H8O4S.C10H3Cl2NO4.C10H4Cl2O2.C2H4N2S2/c2*23-13-7-3-1-5-9(21(27)28)11(7)15(25)19-17(13)31-20-16(26)12-8(14(24)18(20)32-19)4-2-6-10(12)22(29)30;2*23-13-7-3-1-5-9(21(27)28)11(7)15(25)19-17(13)31-18-14(24)8-4-2-6-10(22(29)30)12(8)16(26)20(18)32-19;23-15-7-3-1-6-10(22(29)30)12(7)18(26)20-13(15)14-17(25)11-8(16(24)19(14)31-20)4-2-5-9(11)21(27)28;23-15-7-3-1-5-9(21(27)28)11(7)17(25)13-14-18(26)12-8(4-2-6-10(12)22(29)30)16(24)20(14)31-19(13)15;23-15-7-3-1-5-9(21(27)28)11(7)17(25)19-13(15)14-16(24)8-4-2-6-10(22(29)30)12(8)18(26)20(14)31-19;2*22-13-8-4-1-2-5-9(8)14(23)18-17(13)28-19-15(24)10-6-3-7-11(21(26)27)12(10)16(25)20(19)29-18;22-15-8-4-1-2-5-9(8)17(24)19-13(15)14-16(23)10-6-3-7-11(21(26)27)12(10)18(25)20(14)28-19;22-15-8-4-1-2-5-9(8)16(23)19-13(15)14-18(25)12-10(17(24)20(14)28-19)6-3-7-11(12)21(26)27;2*21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18;21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19;11-7-8(12)10(15)6-4(9(7)14)2-1-3-5(6)13(16)17;11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;3-1(5)2(4)6/h4*1-6H;3*1-6H;2*1-7H;2*1-7H;2*1-8H;1-8H;1-3H;1-4H;(H2,3,5)(H2,4,6).

What are the key properties of 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?

2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone has a molecular weight of 6506.63 g/mol, XLogP of 45.80, 19 rotatable bonds, 2 hydrogen bond donors, and 122 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloronaphthalene-1,4-dione;2,3-dichloro-5-nitronaphthalene-1,4-dione;bis(6,17-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);bis(6,20-dinitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone);5,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;5,19-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;8,16-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;bis(2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone);ethanedithioamide;bis(6-nitro-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16,18,20-octaene-4,11,15,22-tetrone);5-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;8-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone is sourced from PubChem (CID 159885077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).