5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

C32H14Cl4N8 — CID 18464059

About 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 18464059) has the molecular formula C32H14Cl4N8 and a molecular weight of 652.33 g/mol. Its IUPAC name is 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 18464059
• Molecular Formula: C32H14Cl4N8
• Molecular Weight: 652.33 g/mol
• Exact Mass: 650.01
• IUPAC Name: 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: Clc1c(Cl)c(Cl)c2c3nc4[nH]c(nc5nc(nc6nc(nc([nH]3)c2c1Cl)-c1ccccc1-6)-c1ccccc1-5)c1ccccc41
• InChI: InChI=1S/C32H14Cl4N8/c33-21-19-20(22(34)24(36)23(21)35)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h1-12H,(H2,37,38,39,40,41,42,43,44)
• InChIKey: MOGMXLDKNLPPPY-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.33
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (CID 18464059) is 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is Clc1c(Cl)c(Cl)c2c3nc4[nH]c(nc5nc(nc6nc(nc([nH]3)c2c1Cl)-c1ccccc1-6)-c1ccccc1-5)c1ccccc41.

What is the InChIKey of 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is MOGMXLDKNLPPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14Cl4N8/c33-21-19-20(22(34)24(36)23(21)35)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h1-12H,(H2,37,38,39,40,41,42,43,44).

What are the key properties of 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 652.33 g/mol, XLogP of 9.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 18464059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).