zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline

C40H25N9OZn — CID 140582940

About zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline

zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline (PubChem CID 140582940) has the molecular formula C40H25N9OZn and a molecular weight of 713.09 g/mol. Its IUPAC name is zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline.

Molecular Properties

• Compound Name: zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline
• PubChem CID: 140582940
• Molecular Formula: C40H25N9OZn
• Molecular Weight: 713.09 g/mol
• Exact Mass: 711.15
• IUPAC Name: zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline
• SMILES: CN(C)c1cccc(Oc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)c1.[Zn+2]
• InChI: InChI=1S/C40H25N9O.Zn/c1-49(2)22-11-9-12-23(21-22)50-31-20-10-19-30-32(31)40-47-38-29-18-8-7-17-28(29)36(45-38)43-34-25-14-4-3-13-24(25)33(41-34)42-35-26-15-5-6-16-27(26)37(44-35)46-39(30)48-40;/h3-21H,1-2H3;/q-2;+2
• InChIKey: IQXGFZSAYLHUCO-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 118.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.09
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline?

The IUPAC name of zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline (CID 140582940) is zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline.

What is the SMILES notation for zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline?

The canonical SMILES for zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline is CN(C)c1cccc(Oc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)c1.[Zn+2].

What is the InChIKey of zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline?

The InChIKey is IQXGFZSAYLHUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N9O.Zn/c1-49(2)22-11-9-12-23(21-22)50-31-20-10-19-30-32(31)40-47-38-29-18-8-7-17-28(29)36(45-38)43-34-25-14-4-3-13-24(25)33(41-34)42-35-26-15-5-6-16-27(26)37(44-35)46-39(30)48-40;/h3-21H,1-2H3;/q-2;+2.

What are the key properties of zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline?

zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline has a molecular weight of 713.09 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 3-(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(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yloxy)-N,N-dimethylaniline is sourced from PubChem (CID 140582940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).