methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)

C84H52N4O8Pd — CID 22835704

About methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)

methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+) (PubChem CID 22835704) has the molecular formula C84H52N4O8Pd and a molecular weight of 1351.78 g/mol. Its IUPAC name is methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+).

Molecular Properties

• Compound Name: methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)
• PubChem CID: 22835704
• Molecular Formula: C84H52N4O8Pd
• Molecular Weight: 1351.78 g/mol
• Exact Mass: 1350.28
• IUPAC Name: methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)
• SMILES: COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4[n-]c(c(-c5ccc(C(=O)OC)cc5)c5nc(c(-c6ccc(C(=O)OC)cc6)c6[n-]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1.[Pd+2]
• InChI: InChI=1S/C84H53N4O8.Pd/c1-93-81(89)49-29-21-45(22-30-49)69-73-61-37-53-13-5-7-15-55(53)39-63(61)75(85-73)70(46-23-31-50(32-24-46)82(90)94-2)77-65-41-57-17-9-11-19-59(57)43-67(65)79(87-77)72(48-27-35-52(36-28-48)84(92)96-4)80-68-44-60-20-12-10-18-58(60)42-66(68)78(88-80)71(47-25-33-51(34-26-47)83(91)95-3)76-64-40-56-16-8-6-14-54(56)38-62(64)74(69)86-76;/h5-44H,1-4H3,(H-,85,86,87,88,89,90,91,92);/q-1;+2/p-1/b73-69-,74-69-,75-70-,76-71-,77-70-,78-71+,79-72-,80-72+
• InChIKey: VVFIKJHXEMKFHO-XRGTVNQCSA-M
• XLogP: 18.97
• TPSA: 159.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.78
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)?

The IUPAC name of methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+) (CID 22835704) is methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+).

What is the SMILES notation for methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)?

The canonical SMILES for methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+) is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4[n-]c(c(-c5ccc(C(=O)OC)cc5)c5nc(c(-c6ccc(C(=O)OC)cc6)c6[n-]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1.[Pd+2].

What is the InChIKey of methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)?

The InChIKey is VVFIKJHXEMKFHO-XRGTVNQCSA-M. The full InChI is InChI=1S/C84H53N4O8.Pd/c1-93-81(89)49-29-21-45(22-30-49)69-73-61-37-53-13-5-7-15-55(53)39-63(61)75(85-73)70(46-23-31-50(32-24-46)82(90)94-2)77-65-41-57-17-9-11-19-59(57)43-67(65)79(87-77)72(48-27-35-52(36-28-48)84(92)96-4)80-68-44-60-20-12-10-18-58(60)42-66(68)78(88-80)71(47-25-33-51(34-26-47)83(91)95-3)76-64-40-56-16-8-6-14-54(56)38-62(64)74(69)86-76;/h5-44H,1-4H3,(H-,85,86,87,88,89,90,91,92);/q-1;+2/p-1/b73-69-,74-69-,75-70-,76-71-,77-70-,78-71+,79-72-,80-72+;.

What are the key properties of methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)?

methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+) has a molecular weight of 1351.78 g/mol, XLogP of 18.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+) is sourced from PubChem (CID 22835704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).