ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane

C44H54F8N6O2 — CID 169255909

About ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane

ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane (PubChem CID 169255909) has the molecular formula C44H54F8N6O2 and a molecular weight of 850.94 g/mol. Its IUPAC name is ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane
• PubChem CID: 169255909
• Molecular Formula: C44H54F8N6O2
• Molecular Weight: 850.94 g/mol
• Exact Mass: 850.42
• IUPAC Name: ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NCCNCC(C(C)C)CCC4)c12.CC.COC(C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C37H42F2N6O.C5H6F6O.C2H6/c1-4-26-28(38)14-13-24-9-5-11-27(30(24)26)33-32(39)34-31-29(42-33)12-6-10-25(23(2)3)21-40-17-18-41-35(31)44-36(43-34)46-22-37-15-7-19-45(37)20-8-16-37;1-3(12-2,4(6,7)8)5(9,10)11;1-2/h1,5,9,11,13-14,23,25,40H,6-8,10,12,15-22H2,2-3H3,(H,41,43,44);1-2H3;1-2H3
• InChIKey: XCNMEYPUYSKLMS-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.94
LogP ≤ 5	10.26
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;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane?

The IUPAC name of ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane (CID 169255909) is ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane.

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

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

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

The InChIKey is XCNMEYPUYSKLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N6O.C5H6F6O.C2H6/c1-4-26-28(38)14-13-24-9-5-11-27(30(24)26)33-32(39)34-31-29(42-33)12-6-10-25(23(2)3)21-40-17-18-41-35(31)44-36(43-34)46-22-37-15-7-19-45(37)20-8-16-37;1-3(12-2,4(6,7)8)5(9,10)11;1-2/h1,5,9,11,13-14,23,25,40H,6-8,10,12,15-22H2,2-3H3,(H,41,43,44);1-2H3;1-2H3.

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

ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane has a molecular weight of 850.94 g/mol, XLogP of 10.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-propan-2-yl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane is sourced from PubChem (CID 169255909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).