methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))

C70H76N8Ni2O4 — CID 134982524

About methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))

methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+)) (PubChem CID 134982524) has the molecular formula C70H76N8Ni2O4 and a molecular weight of 1210.82 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+)).

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))
• PubChem CID: 134982524
• Molecular Formula: C70H76N8Ni2O4
• Molecular Weight: 1210.82 g/mol
• Exact Mass: 1208.47
• IUPAC Name: methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))
• SMILES: CCC1=C(C)c2cc3[n-]c(c(C)c3CC)c(/C=C/c3c4nc(c5c6[n-]c(cc7nc(cc8[n-]c3c(C)c8CC)C(C)=C7CC)c(C)c6CC5)[C@@H](CCC(=O)OC)[C@@H]4C)c3nc(c4c5[n-]c(cc1n2)c(C)c5CC4)[C@@H](CCC(=O)OC)[C@@H]3C.[Ni+2].[Ni+2]
• InChI: InChI=1S/C70H76N8O4.2Ni/c1-15-41-33(5)53-29-59-43(17-3)37(9)63(75-59)49(65-39(11)47(25-27-61(79)81-13)69(77-65)51-21-19-45-35(7)55(73-67(45)51)31-57(41)71-53)23-24-50-64-38(10)44(18-4)60(76-64)30-54-34(6)42(16-2)58(72-54)32-56-36(8)46-20-22-52(68(46)74-56)70-48(26-28-62(80)82-14)40(12)66(50)78-70;;/h23-24,29-32,39-40,47-48H,15-22,25-28H2,1-14H3;;/q-4;2*+2/t39-,40-,47-,48-;;/m0../s1
• InChIKey: YZXCCWRUJBTCIH-UGPIMWNGSA-N
• XLogP: 14.54
• TPSA: 160.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.82
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))?

The IUPAC name of methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+)) (CID 134982524) is methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+)).

What is the SMILES notation for methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))?

The canonical SMILES for methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+)) is CCC1=C(C)c2cc3[n-]c(c(C)c3CC)c(/C=C/c3c4nc(c5c6[n-]c(cc7nc(cc8[n-]c3c(C)c8CC)C(C)=C7CC)c(C)c6CC5)[C@@H](CCC(=O)OC)[C@@H]4C)c3nc(c4c5[n-]c(cc1n2)c(C)c5CC4)[C@@H](CCC(=O)OC)[C@@H]3C.[Ni+2].[Ni+2].

What is the InChIKey of methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))?

The InChIKey is YZXCCWRUJBTCIH-UGPIMWNGSA-N. The full InChI is InChI=1S/C70H76N8O4.2Ni/c1-15-41-33(5)53-29-59-43(17-3)37(9)63(75-59)49(65-39(11)47(25-27-61(79)81-13)69(77-65)51-21-19-45-35(7)55(73-67(45)51)31-57(41)71-53)23-24-50-64-38(10)44(18-4)60(76-64)30-54-34(6)42(16-2)58(72-54)32-56-36(8)46-20-22-52(68(46)74-56)70-48(26-28-62(80)82-14)40(12)66(50)78-70;;/h23-24,29-32,39-40,47-48H,15-22,25-28H2,1-14H3;;/q-4;2*+2/t39-,40-,47-,48-;;/m0../s1.

What are the key properties of methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+))?

methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+)) has a molecular weight of 1210.82 g/mol, XLogP of 14.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-19-[(E)-2-[(21S,22S)-11,16-diethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-19-yl]ethenyl]-11,16-diethyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoate;bis(nickel(2+)) is sourced from PubChem (CID 134982524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).