bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate

C82H60F80N12Ni3S18-12 — CID 158475834

About bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate

bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate (PubChem CID 158475834) has the molecular formula C82H60F80N12Ni3S18-12 and a molecular weight of 3486.59 g/mol. Its IUPAC name is bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate.

Molecular Properties

• Compound Name: bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate
• PubChem CID: 158475834
• Molecular Formula: C82H60F80N12Ni3S18-12
• Molecular Weight: 3486.59 g/mol
• Exact Mass: 3481.69
• IUPAC Name: bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate
• SMILES: CC(C)(C)Cn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)c1=S.CC(C)(C)Cn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.FC(F)(F)C(F)(F)C(F)(F)Cn1c([S-])c([S-])n(CC(F)(F)C(F)(F)C(F)(F)F)c1=S.FC(F)(F)C(F)(F)C(F)(F)Cn1c([S-])c([S-])n(CC(F)(F)C(F)(F)C(F)(F)F)c1=S.[Ni].[Ni].[Ni]
• InChI: InChI=1S/C16H13F17N2S3.C15H10F18N2S3.C15H20F8N2S3.C14H17F9N2S3.2C11H6F14N2S3.3Ni/c1-9(17,18)12(23,24)13(25,26)10(19,20)2-4-34-6(36)7(37)35(8(34)38)5-3-11(21,22)14(27,28)15(29,30)16(31,32)33;16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33;1-11(2,3)7-25-9(27)8(26)24(10(25)28)6-5-13(18,19)15(22,23)14(20,21)12(4,16)17;1-10(2,3)6-25-8(27)7(26)24(9(25)28)5-4-11(15,16)12(17,18)13(19,20)14(21,22)23;2*12-6(13,8(16,17)10(20,21)22)1-26-3(28)4(29)27(5(26)30)2-7(14,15)9(18,19)11(23,24)25;;;/h36-37H,2-5H2,1H3;36-37H,1-4H2;26-27H,5-7H2,1-4H3;26-27H,4-6H2,1-3H3;2*28-29H,1-2H2;;;/p-12
• InChIKey: QPQVYYKUEYLQNM-UHFFFAOYSA-B
• XLogP: 37.74
• TPSA: 59.16 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3486.59
LogP ≤ 5	37.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate?

The IUPAC name of bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate (CID 158475834) is bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate.

What is the SMILES notation for bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate?

The canonical SMILES for bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate is CC(C)(C)Cn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)c1=S.CC(C)(C)Cn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c([S-])c([S-])n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.FC(F)(F)C(F)(F)C(F)(F)Cn1c([S-])c([S-])n(CC(F)(F)C(F)(F)C(F)(F)F)c1=S.FC(F)(F)C(F)(F)C(F)(F)Cn1c([S-])c([S-])n(CC(F)(F)C(F)(F)C(F)(F)F)c1=S.[Ni].[Ni].[Ni].

What is the InChIKey of bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate?

The InChIKey is QPQVYYKUEYLQNM-UHFFFAOYSA-B. The full InChI is InChI=1S/C16H13F17N2S3.C15H10F18N2S3.C15H20F8N2S3.C14H17F9N2S3.2C11H6F14N2S3.3Ni/c1-9(17,18)12(23,24)13(25,26)10(19,20)2-4-34-6(36)7(37)35(8(34)38)5-3-11(21,22)14(27,28)15(29,30)16(31,32)33;16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33;1-11(2,3)7-25-9(27)8(26)24(10(25)28)6-5-13(18,19)15(22,23)14(20,21)12(4,16)17;1-10(2,3)6-25-8(27)7(26)24(9(25)28)5-4-11(15,16)12(17,18)13(19,20)14(21,22)23;2*12-6(13,8(16,17)10(20,21)22)1-26-3(28)4(29)27(5(26)30)2-7(14,15)9(18,19)11(23,24)25;;;/h36-37H,2-5H2,1H3;36-37H,1-4H2;26-27H,5-7H2,1-4H3;26-27H,4-6H2,1-3H3;2*28-29H,1-2H2;;;/p-12.

What are the key properties of bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate?

bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate has a molecular weight of 3486.59 g/mol, XLogP of 37.74, 46 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate is sourced from PubChem (CID 158475834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).