ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane

C45H53F7N6O2S — CID 169255771

About ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane

ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane (PubChem CID 169255771) has the molecular formula C45H53F7N6O2S and a molecular weight of 875.01 g/mol. Its IUPAC name is ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane.

Molecular Properties

• Compound Name: ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane
• PubChem CID: 169255771
• Molecular Formula: C45H53F7N6O2S
• Molecular Weight: 875.01 g/mol
• Exact Mass: 874.38
• IUPAC Name: ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NCCNCC(CC)CCC4)c12.CC.COc1cccc(S(F)(F)(F)(F)F)c1
• InChI: InChI=1S/C36H40F2N6O.C7H7F5OS.C2H6/c1-3-23-9-5-12-28-30-33(31(38)32(41-28)26-11-6-10-24-13-14-27(37)25(4-2)29(24)26)42-35(43-34(30)40-18-17-39-21-23)45-22-36-15-7-19-44(36)20-8-16-36;1-13-6-3-2-4-7(5-6)14(8,9,10,11)12;1-2/h2,6,10-11,13-14,23,39H,3,5,7-9,12,15-22H2,1H3,(H,40,42,43);2-5H,1H3;1-2H3
• InChIKey: FPDQGVNAVRRQKU-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.01
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane?

The IUPAC name of ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane (CID 169255771) is ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane.

What is the SMILES notation for ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane?

The canonical SMILES for ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NCCNCC(CC)CCC4)c12.CC.COc1cccc(S(F)(F)(F)(F)F)c1.

What is the InChIKey of ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane?

The InChIKey is FPDQGVNAVRRQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N6O.C7H7F5OS.C2H6/c1-3-23-9-5-12-28-30-33(31(38)32(41-28)26-11-6-10-24-13-14-27(37)25(4-2)29(24)26)42-35(43-34(30)40-18-17-39-21-23)45-22-36-15-7-19-44(36)20-8-16-36;1-13-6-3-2-4-7(5-6)14(8,9,10,11)12;1-2/h2,6,10-11,13-14,23,39H,3,5,7-9,12,15-22H2,1H3,(H,40,42,43);2-5H,1H3;1-2H3.

What are the key properties of ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane?

ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane has a molecular weight of 875.01 g/mol, XLogP of 11.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;pentafluoro-(3-methoxyphenyl)-λ6-sulfane is sourced from PubChem (CID 169255771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).