dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

C43H18Cu2F30N4O8S2 — CID 139175589

About dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (PubChem CID 139175589) has the molecular formula C43H18Cu2F30N4O8S2 and a molecular weight of 1479.80 g/mol. Its IUPAC name is dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).

Molecular Properties

• Compound Name: dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• PubChem CID: 139175589
• Molecular Formula: C43H18Cu2F30N4O8S2
• Molecular Weight: 1479.80 g/mol
• Exact Mass: 1477.87
• IUPAC Name: dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• SMILES: C[C@@]12SC(c3ccccn3)=NC1=C1C(=C3N=C(c4ccccn4)S[C@]32C)C(F)(F)C(F)(F)C1(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2].[Cu+2]
• InChI: InChI=1S/C23H14F6N4S2.4C5H2F6O2.2Cu/c1-19-15(32-17(34-19)11-7-3-5-9-30-11)13-14(22(26,27)23(28,29)21(13,24)25)16-20(19,2)35-18(33-16)12-8-4-6-10-31-12;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h3-10H,1-2H3;4*1,12H;;/q;;;;;2*+2/p-4/b;4*2-1-;;/t19-,20-;;;;;;/m1....../s1
• InChIKey: QOOZZMJCCZWALV-ZMSAEWKMSA-J
• XLogP: 9.81
• TPSA: 211.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.80
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?

The IUPAC name of dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (CID 139175589) is dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).

What is the SMILES notation for dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?

The canonical SMILES for dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is C[C@@]12SC(c3ccccn3)=NC1=C1C(=C3N=C(c4ccccn4)S[C@]32C)C(F)(F)C(F)(F)C1(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2].[Cu+2].

What is the InChIKey of dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?

The InChIKey is QOOZZMJCCZWALV-ZMSAEWKMSA-J. The full InChI is InChI=1S/C23H14F6N4S2.4C5H2F6O2.2Cu/c1-19-15(32-17(34-19)11-7-3-5-9-30-11)13-14(22(26,27)23(28,29)21(13,24)25)16-20(19,2)35-18(33-16)12-8-4-6-10-31-12;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h3-10H,1-2H3;4*1,12H;;/q;;;;;2*+2/p-4/b;4*2-1-;;/t19-,20-;;;;;;/m1....../s1.

What are the key properties of dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?

dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) has a molecular weight of 1479.80 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139175589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).