bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane

C80H100Cl2F4N6O12S7 — CID 160954322

About bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane

bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (PubChem CID 160954322) has the molecular formula C80H100Cl2F4N6O12S7 and a molecular weight of 1710.08 g/mol. Its IUPAC name is bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.

Molecular Properties

• Compound Name: bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
• PubChem CID: 160954322
• Molecular Formula: C80H100Cl2F4N6O12S7
• Molecular Weight: 1710.08 g/mol
• Exact Mass: 1707.48
• IUPAC Name: bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
• SMILES: C.CCC1=CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(C)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(O)cc45)C(C(=O)OC)(C2)C13.O=C(C(Cl)Cl)C(F)(F)F.S=S=S.S=S=S=S.[2H]CF
• InChI: InChI=1S/C27H34N2O4.C26H32N2O5.C22H26N2O2.C3HCl2F3O.CH3F.CH4.S4.S3/c1-7-18-13-17-14-27(24(30)32-6)22(18)28(15-17)11-10-19-20-12-16(2)8-9-21(20)29(23(19)27)25(31)33-26(3,4)5;1-6-16-11-15-13-26(23(30)32-5)21(16)27(14-15)10-9-18-19-12-17(29)7-8-20(19)28(22(18)26)24(31)33-25(2,3)4;1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;4-2(5)1(9)3(6,7)8;1-2;;1-3-4-2;1-3-2/h8-9,12-13,17,22H,7,10-11,14-15H2,1-6H3;7-8,11-12,15,21,29H,6,9-10,13-14H2,1-5H3;5-6,9-10,14,20,23H,4,7-8,11-12H2,1-3H3;2H;1H3;1H4;;/i;;;;1D
• InChIKey: SWEHVNKBGVLYNC-TTZHHZLVSA-N
• XLogP: 15.49
• TPSA: 204.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.08
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

The IUPAC name of bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (CID 160954322) is bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.

What is the SMILES notation for bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

The canonical SMILES for bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is C.CCC1=CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(C)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(O)cc45)C(C(=O)OC)(C2)C13.O=C(C(Cl)Cl)C(F)(F)F.S=S=S.S=S=S=S.[2H]CF.

What is the InChIKey of bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

The InChIKey is SWEHVNKBGVLYNC-TTZHHZLVSA-N. The full InChI is InChI=1S/C27H34N2O4.C26H32N2O5.C22H26N2O2.C3HCl2F3O.CH3F.CH4.S4.S3/c1-7-18-13-17-14-27(24(30)32-6)22(18)28(15-17)11-10-19-20-12-16(2)8-9-21(20)29(23(19)27)25(31)33-26(3,4)5;1-6-16-11-15-13-26(23(30)32-5)21(16)27(14-15)10-9-18-19-12-17(29)7-8-20(19)28(22(18)26)24(31)33-25(2,3)4;1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;4-2(5)1(9)3(6,7)8;1-2;;1-3-4-2;1-3-2/h8-9,12-13,17,22H,7,10-11,14-15H2,1-6H3;7-8,11-12,15,21,29H,6,9-10,13-14H2,1-5H3;5-6,9-10,14,20,23H,4,7-8,11-12H2,1-3H3;2H;1H3;1H4;;/i;;;;1D;;;.

What are the key properties of bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane has a molecular weight of 1710.08 g/mol, XLogP of 15.49, 7 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(sulfanylidene)-λ4-sulfane;3-O-tert-butyl 1-O-methyl 17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;3-O-tert-butyl 1-O-methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1,3-dicarboxylate;deuterio(fluoro)methane;3,3-dichloro-1,1,1-trifluoropropan-2-one;methane;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is sourced from PubChem (CID 160954322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).