copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate

C70H70CuF6N4O12P — CID 10887748

About copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate

copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate (PubChem CID 10887748) has the molecular formula C70H70CuF6N4O12P and a molecular weight of 1367.85 g/mol. Its IUPAC name is copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate.

Molecular Properties

• Compound Name: copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate
• PubChem CID: 10887748
• Molecular Formula: C70H70CuF6N4O12P
• Molecular Weight: 1367.85 g/mol
• Exact Mass: 1366.39
• IUPAC Name: copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate
• SMILES: C1=C/COCCOCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCOCCOC/1.F[P-](F)(F)(F)(F)F.[Cu+].c1cc2ccc1OCCOCCOCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc-2nc4c3n1
• InChI: InChI=1S/C36H36N2O6.C34H34N2O6.Cu.F6P/c1-2-18-40-20-22-42-24-26-44-32-13-7-28(8-14-32)34-16-10-30-4-3-29-9-15-33(37-35(29)36(30)38-34)27-5-11-31(12-6-27)43-25-23-41-21-19-39-17-1;1-2-28-8-14-32-26-5-11-30(12-6-26)42-24-22-40-20-18-38-16-15-37-17-19-39-21-23-41-29-9-3-25(4-10-29)31-13-7-27(1)33(35-31)34(28)36-32;;1-7(2,3,4,5)6/h1-16H,17-26H2;1-14H,15-24H2;;/q;;+1;-1/b2-1+
• InChIKey: MBTSKEGOEOCNBI-YOTINIEPSA-N
• XLogP: 15.85
• TPSA: 162.32 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.85
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate?

The IUPAC name of copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate (CID 10887748) is copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate.

What is the SMILES notation for copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate?

The canonical SMILES for copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate is C1=C/COCCOCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCOCCOC/1.F[P-](F)(F)(F)(F)F.[Cu+].c1cc2ccc1OCCOCCOCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc-2nc4c3n1.

What is the InChIKey of copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate?

The InChIKey is MBTSKEGOEOCNBI-YOTINIEPSA-N. The full InChI is InChI=1S/C36H36N2O6.C34H34N2O6.Cu.F6P/c1-2-18-40-20-22-42-24-26-44-32-13-7-28(8-14-32)34-16-10-30-4-3-29-9-15-33(37-35(29)36(30)38-34)27-5-11-31(12-6-27)43-25-23-41-21-19-39-17-1;1-2-28-8-14-32-26-5-11-30(12-6-26)42-24-22-40-20-18-38-16-15-37-17-19-39-21-23-41-29-9-3-25(4-10-29)31-13-7-27(1)33(35-31)34(28)36-32;;1-7(2,3,4,5)6/h1-16H,17-26H2;1-14H,15-24H2;;/q;;+1;-1/b2-1+;;;.

What are the key properties of copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate?

copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate has a molecular weight of 1367.85 g/mol, XLogP of 15.85, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate is sourced from PubChem (CID 10887748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).