zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene

C59H44N8Zn — CID 159791147

About zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene

zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene (PubChem CID 159791147) has the molecular formula C59H44N8Zn and a molecular weight of 930.45 g/mol. Its IUPAC name is zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene.

Molecular Properties

• Compound Name: zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene
• PubChem CID: 159791147
• Molecular Formula: C59H44N8Zn
• Molecular Weight: 930.45 g/mol
• Exact Mass: 928.30
• IUPAC Name: zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene
• SMILES: Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Zn+2].c1ccc(-c2cccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c23)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)cc1
• InChI: InChI=1S/C38H20N8.3C7H8.Zn/c1-2-11-21(12-3-1)22-19-10-20-29-30(22)38-45-36-28-18-9-8-17-27(28)34(43-36)41-32-24-14-5-4-13-23(24)31(39-32)40-33-25-15-6-7-16-26(25)35(42-33)44-37(29)46-38;3*1-7-5-3-2-4-6-7;/h1-20H;3*2-6H,1H3;/q-2;;;;+2
• InChIKey: NIOPCSOMPOWEQI-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 105.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.45
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene?

The IUPAC name of zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene (CID 159791147) is zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene.

What is the SMILES notation for zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene?

The canonical SMILES for zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene is Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Zn+2].c1ccc(-c2cccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c23)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)cc1.

What is the InChIKey of zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene?

The InChIKey is NIOPCSOMPOWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N8.3C7H8.Zn/c1-2-11-21(12-3-1)22-19-10-20-29-30(22)38-45-36-28-18-9-8-17-27(28)34(43-36)41-32-24-14-5-4-13-23(24)31(39-32)40-33-25-15-6-7-16-26(25)35(42-33)44-37(29)46-38;3*1-7-5-3-2-4-6-7;/h1-20H;3*2-6H,1H3;/q-2;;;;+2.

What are the key properties of zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene?

zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene has a molecular weight of 930.45 g/mol, XLogP of 13.78, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;5-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;toluene is sourced from PubChem (CID 159791147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).