palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene

C84H44N4O4Pd — CID 153305112

About palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene

palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene (PubChem CID 153305112) has the molecular formula C84H44N4O4Pd and a molecular weight of 1279.72 g/mol. Its IUPAC name is palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene.

Molecular Properties

• Compound Name: palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene
• PubChem CID: 153305112
• Molecular Formula: C84H44N4O4Pd
• Molecular Weight: 1279.72 g/mol
• Exact Mass: 1278.24
• IUPAC Name: palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene
• SMILES: [Pd+2].c1ccc2cc3c(cc2c1)-c1nc-3c(-c2cc3ccccc3o2)c2[n-]c(c(-c3cc4ccccc4o3)c3nc(c(-c4cc5ccccc5o4)c4[n-]c(c1-c1cc5ccccc5o1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21
• InChI: InChI=1S/C84H44N4O4.Pd/c1-2-18-46-34-58-57(33-45(46)17-1)77-73(69-41-53-25-9-13-29-65(53)89-69)79-59-35-47-19-3-4-20-48(47)36-60(59)81(86-79)75(71-43-55-27-11-15-31-67(55)91-71)83-63-39-51-23-7-8-24-52(51)40-64(63)84(88-83)76(72-44-56-28-12-16-32-68(56)92-72)82-62-38-50-22-6-5-21-49(50)37-61(62)80(87-82)74(78(58)85-77)70-42-54-26-10-14-30-66(54)90-70;/h1-44H;/q-2;+2/b77-73-,78-74-,79-73-,80-74-,81-75-,82-76-,83-75-,84-76+
• InChIKey: IZWBPCHLMDCQRT-LPWUNPCWSA-N
• XLogP: 22.81
• TPSA: 106.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.72
LogP ≤ 5	22.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene?

The IUPAC name of palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene (CID 153305112) is palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene.

What is the SMILES notation for palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene?

The canonical SMILES for palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene is [Pd+2].c1ccc2cc3c(cc2c1)-c1nc-3c(-c2cc3ccccc3o2)c2[n-]c(c(-c3cc4ccccc4o3)c3nc(c(-c4cc5ccccc5o4)c4[n-]c(c1-c1cc5ccccc5o1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.

What is the InChIKey of palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene?

The InChIKey is IZWBPCHLMDCQRT-LPWUNPCWSA-N. The full InChI is InChI=1S/C84H44N4O4.Pd/c1-2-18-46-34-58-57(33-45(46)17-1)77-73(69-41-53-25-9-13-29-65(53)89-69)79-59-35-47-19-3-4-20-48(47)36-60(59)81(86-79)75(71-43-55-27-11-15-31-67(55)91-71)83-63-39-51-23-7-8-24-52(51)40-64(63)84(88-83)76(72-44-56-28-12-16-32-68(56)92-72)82-62-38-50-22-6-5-21-49(50)37-61(62)80(87-82)74(78(58)85-77)70-42-54-26-10-14-30-66(54)90-70;/h1-44H;/q-2;+2/b77-73-,78-74-,79-73-,80-74-,81-75-,82-76-,83-75-,84-76+;.

What are the key properties of palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene?

palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene has a molecular weight of 1279.72 g/mol, XLogP of 22.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for palladium(2+);2,15,28,41-tetrakis(1-benzofuran-2-yl)-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-heptacosaene is sourced from PubChem (CID 153305112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).