copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine

C112H72CuN24 — CID 58838765

About copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine

copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine (PubChem CID 58838765) has the molecular formula C112H72CuN24 and a molecular weight of 1817.52 g/mol. Its IUPAC name is copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine.

Molecular Properties

• Compound Name: copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine
• PubChem CID: 58838765
• Molecular Formula: C112H72CuN24
• Molecular Weight: 1817.52 g/mol
• Exact Mass: 1815.57
• IUPAC Name: copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine
• SMILES: [Cu+2].c1ccc2c(c1)ccn2Nc1c2c(c(Nn3ccc4ccccc43)c3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(Nn5ccc6ccccc65)c5ccccc5c(Nn5ccc6ccccc65)c41)-c1c-3c(Nn3ccc4ccccc43)c3ccccc3c1Nn1ccc3ccccc31)c1c(Nn3ccc4ccccc43)c3ccccc3c(Nn3ccc4ccccc43)c21
• InChI: InChI=1S/C112H72N24.Cu/c1-17-41-81-65(25-1)49-57-129(81)121-97-73-33-9-10-34-74(73)98(122-130-58-50-66-26-2-18-42-82(66)130)90-89(97)105-113-106(90)118-108-93-94(102(126-134-62-54-70-30-6-22-46-86(70)134)78-38-14-13-37-77(78)101(93)125-133-61-53-69-29-5-21-45-85(69)133)110(115-108)120-112-96-95(103(127-135-63-55-71-31-7-23-47-87(71)135)79-39-15-16-40-80(79)104(96)128-136-64-56-72-32-8-24-48-88(72)136)111(116-112)119-109-92-91(107(114-109)117-105)99(123-131-59-51-67-27-3-19-43-83(67)131)75-35-11-12-36-76(75)100(92)124-132-60-52-68-28-4-20-44-84(68)132;/h1-64,121-128H;/q-2;+2
• InChIKey: PJGPGDJKPJVQDR-UHFFFAOYSA-N
• XLogP: 25.38
• TPSA: 241.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1817.52
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

The IUPAC name of copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine (CID 58838765) is copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine.

What is the SMILES notation for copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

The canonical SMILES for copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine is [Cu+2].c1ccc2c(c1)ccn2Nc1c2c(c(Nn3ccc4ccccc43)c3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(Nn5ccc6ccccc65)c5ccccc5c(Nn5ccc6ccccc65)c41)-c1c-3c(Nn3ccc4ccccc43)c3ccccc3c1Nn1ccc3ccccc31)c1c(Nn3ccc4ccccc43)c3ccccc3c(Nn3ccc4ccccc43)c21.

What is the InChIKey of copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

The InChIKey is PJGPGDJKPJVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H72N24.Cu/c1-17-41-81-65(25-1)49-57-129(81)121-97-73-33-9-10-34-74(73)98(122-130-58-50-66-26-2-18-42-82(66)130)90-89(97)105-113-106(90)118-108-93-94(102(126-134-62-54-70-30-6-22-46-86(70)134)78-38-14-13-37-77(78)101(93)125-133-61-53-69-29-5-21-45-85(69)133)110(115-108)120-112-96-95(103(127-135-63-55-71-31-7-23-47-87(71)135)79-39-15-16-40-80(79)104(96)128-136-64-56-72-32-8-24-48-88(72)136)111(116-112)119-109-92-91(107(114-109)117-105)99(123-131-59-51-67-27-3-19-43-83(67)131)75-35-11-12-36-76(75)100(92)124-132-60-52-68-28-4-20-44-84(68)132;/h1-64,121-128H;/q-2;+2.

What are the key properties of copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine has a molecular weight of 1817.52 g/mol, XLogP of 25.38, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for copper 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine is sourced from PubChem (CID 58838765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).