methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)

C50H36N4NiO4 — CID 10581275

About methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)

methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+) (PubChem CID 10581275) has the molecular formula C50H36N4NiO4 and a molecular weight of 815.55 g/mol. Its IUPAC name is methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+).

Molecular Properties

• Compound Name: methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)
• PubChem CID: 10581275
• Molecular Formula: C50H36N4NiO4
• Molecular Weight: 815.55 g/mol
• Exact Mass: 814.21
• IUPAC Name: methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)
• SMILES: COC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c1c5-c2cccc5cccc-1c25)C(CCC(=O)OC)=C4C)c1c3-c2cccc3cccc-1c23.[Ni+2]
• InChI: InChI=1S/C50H36N4O4.Ni/c1-25-29(17-19-43(55)57-3)37-23-41-49-33-15-7-11-28-12-8-16-34(46(28)33)50(49)42(54-41)24-38-30(18-20-44(56)58-4)26(2)36(52-38)22-40-48-32-14-6-10-27-9-5-13-31(45(27)32)47(48)39(53-40)21-35(25)51-37;/h5-16,21-24H,17-20H2,1-4H3;/q-2;+2/b35-21-,36-22+,37-23-,38-24+,39-21-,40-22+,41-23-,42-24+
• InChIKey: KCXGVBLWEUBVEO-DRTYIKCUSA-N
• XLogP: 10.94
• TPSA: 106.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.55
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)?

The IUPAC name of methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+) (CID 10581275) is methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+).

What is the SMILES notation for methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)?

The canonical SMILES for methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+) is COC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c1c5-c2cccc5cccc-1c25)C(CCC(=O)OC)=C4C)c1c3-c2cccc3cccc-1c23.[Ni+2].

What is the InChIKey of methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)?

The InChIKey is KCXGVBLWEUBVEO-DRTYIKCUSA-N. The full InChI is InChI=1S/C50H36N4O4.Ni/c1-25-29(17-19-43(55)57-3)37-23-41-49-33-15-7-11-28-12-8-16-34(46(28)33)50(49)42(54-41)24-38-30(18-20-44(56)58-4)26(2)36(52-38)22-40-48-32-14-6-10-27-9-5-13-31(45(27)32)47(48)39(53-40)21-35(25)51-37;/h5-16,21-24H,17-20H2,1-4H3;/q-2;+2/b35-21-,36-22+,37-23-,38-24+,39-21-,40-22+,41-23-,42-24+;.

What are the key properties of methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)?

methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+) has a molecular weight of 815.55 g/mol, XLogP of 10.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+) is sourced from PubChem (CID 10581275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).