copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione

C41H21CuN9O2 — CID 59048174

About copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione

copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione (PubChem CID 59048174) has the molecular formula C41H21CuN9O2 and a molecular weight of 735.23 g/mol. Its IUPAC name is copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione
• PubChem CID: 59048174
• Molecular Formula: C41H21CuN9O2
• Molecular Weight: 735.23 g/mol
• Exact Mass: 734.11
• IUPAC Name: copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+2]
• InChI: InChI=1S/C41H21N9O2.Cu/c51-40-28-17-7-8-18-29(28)41(52)50(40)20-21-10-9-19-30-31(21)39-48-37-27-16-6-5-15-26(27)35(46-37)44-33-23-12-2-1-11-22(23)32(42-33)43-34-24-13-3-4-14-25(24)36(45-34)47-38(30)49-39;/h1-19H,20H2;/q-2;+2
• InChIKey: PEWGNIBPTJQUGF-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 142.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.23
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione?

The IUPAC name of copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione (CID 59048174) is copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione.

What is the SMILES notation for copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione?

The canonical SMILES for copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+2].

What is the InChIKey of copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione?

The InChIKey is PEWGNIBPTJQUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21N9O2.Cu/c51-40-28-17-7-8-18-29(28)41(52)50(40)20-21-10-9-19-30-31(21)39-48-37-27-16-6-5-15-26(27)35(46-37)44-33-23-12-2-1-11-22(23)32(42-33)43-34-24-13-3-4-14-25(24)36(45-34)47-38(30)49-39;/h1-19H,20H2;/q-2;+2.

What are the key properties of copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione?

copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione has a molecular weight of 735.23 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for copper 2-(2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 59048174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).