methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

C108H124F6N12O8Sn3 — CID 162221110

About methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (PubChem CID 162221110) has the molecular formula C108H124F6N12O8Sn3 and a molecular weight of 2188.38 g/mol. Its IUPAC name is methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.

Molecular Properties

• Compound Name: methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
• PubChem CID: 162221110
• Molecular Formula: C108H124F6N12O8Sn3
• Molecular Weight: 2188.38 g/mol
• Exact Mass: 2190.66
• IUPAC Name: methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
• SMILES: CCC1=C(C)/C2=C/c3c(CC)c(C)c4n3[Sn](F)(F)n3/c(c(C)c(CC)/c3=C/C3=N/C(=C\4)C(CC)=C3C)=C\C1=N2.CCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3[Sn](F)(F)n3/c(c(CC)c(CC)/c3=C/C3=N/C(=C\4)C(CC)=C3CC)=C\C1=N2.COC(=O)CCC1=C(C)/C2=C/c3c(CCC(=O)OC)c(C)c4n3[Sn](F)(F)n3/c(c(C)c(CCC(=O)OC)/c3=C/C1=N2)=C\C1=N/C(=C\4)C(CCC(=O)OC)=C1C
• InChI: InChI=1S/C40H44N4O8.C36H44N4.C32H36N4.6FH.3Sn/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25;;;;;;;;;/h17-20H,9-16H2,1-8H3;17-20H,9-16H2,1-8H3;13-16H,9-12H2,1-8H3;6*1H;;;/q3*-2;;;;;;;3*+4/p-6/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-;29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-
• InChIKey: ZUDASNBGMUCQIR-CQYJHBRQSA-H
• XLogP: 18.76
• TPSA: 208.94 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.38
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?

The IUPAC name of methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (CID 162221110) is methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.

What is the SMILES notation for methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?

The canonical SMILES for methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is CCC1=C(C)/C2=C/c3c(CC)c(C)c4n3[Sn](F)(F)n3/c(c(C)c(CC)/c3=C/C3=N/C(=C\4)C(CC)=C3C)=C\C1=N2.CCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3[Sn](F)(F)n3/c(c(CC)c(CC)/c3=C/C3=N/C(=C\4)C(CC)=C3CC)=C\C1=N2.COC(=O)CCC1=C(C)/C2=C/c3c(CCC(=O)OC)c(C)c4n3[Sn](F)(F)n3/c(c(C)c(CCC(=O)OC)/c3=C/C1=N2)=C\C1=N/C(=C\4)C(CCC(=O)OC)=C1C.

What is the InChIKey of methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?

The InChIKey is ZUDASNBGMUCQIR-CQYJHBRQSA-H. The full InChI is InChI=1S/C40H44N4O8.C36H44N4.C32H36N4.6FH.3Sn/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25;;;;;;;;;/h17-20H,9-16H2,1-8H3;17-20H,9-16H2,1-8H3;13-16H,9-12H2,1-8H3;6*1H;;;/q3*-2;;;;;;;3*+4/p-6/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-;29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-;;;;;;;;;.

What are the key properties of methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?

methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene has a molecular weight of 2188.38 g/mol, XLogP of 18.76, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[22,22-difluoro-9,14,20-tris(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoate;4,5,9,10,14,15,19,20-octaethyl-22,22-difluoro-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;4,9,14,19-tetraethyl-22,22-difluoro-5,10,15,20-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is sourced from PubChem (CID 162221110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).