copper N-phenyl-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-nonadecaene-6-carboxamide

C39H21CuN9O — CID 11239416

About copper N-phenyl-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-nonadecaene-6-carboxamide

copper N-phenyl-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-nonadecaene-6-carboxamide (PubChem CID 11239416) has the molecular formula C39H21CuN9O and a molecular weight of 695.21 g/mol. Its IUPAC name is copper N-phenyl-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-nonadecaene-6-carboxamide.

Molecular Properties

• Compound Name: copper N-phenyl-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-nonadecaene-6-carboxamide
• PubChem CID: 11239416
• Molecular Formula: C39H21CuN9O
• Molecular Weight: 695.21 g/mol
• Exact Mass: 694.12
• IUPAC Name: copper N-phenyl-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-nonadecaene-6-carboxamide
• SMILES: O=C(Nc1ccccc1)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+2]
• InChI: InChI=1S/C39H22N9O.Cu/c49-39(40-22-10-2-1-3-11-22)21-18-19-29-30(20-21)38-47-36-28-17-9-8-16-27(28)34(45-36)43-32-24-13-5-4-12-23(24)31(41-32)42-33-25-14-6-7-15-26(25)35(44-33)46-37(29)48-38;/h1-20H,(H2-,40,41,42,43,44,45,46,47,48,49);/q-1;+2/p-1
• InChIKey: OXTDVFVOQPVFAX-UHFFFAOYSA-M
• XLogP: 7.38
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.21
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of copper N-phenyl-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-nonadecaene-6-carboxamide?

The IUPAC name of copper N-phenyl-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-nonadecaene-6-carboxamide (CID 11239416) is copper N-phenyl-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-nonadecaene-6-carboxamide.

What is the SMILES notation for copper N-phenyl-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-nonadecaene-6-carboxamide?

The canonical SMILES for copper N-phenyl-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-nonadecaene-6-carboxamide is O=C(Nc1ccccc1)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+2].

What is the InChIKey of copper N-phenyl-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-nonadecaene-6-carboxamide?

The InChIKey is OXTDVFVOQPVFAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H22N9O.Cu/c49-39(40-22-10-2-1-3-11-22)21-18-19-29-30(20-21)38-47-36-28-17-9-8-16-27(28)34(45-36)43-32-24-13-5-4-12-23(24)31(41-32)42-33-25-14-6-7-15-26(25)35(44-33)46-37(29)48-38;/h1-20H,(H2-,40,41,42,43,44,45,46,47,48,49);/q-1;+2/p-1.

What are the key properties of copper N-phenyl-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-nonadecaene-6-carboxamide?

copper N-phenyl-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-nonadecaene-6-carboxamide has a molecular weight of 695.21 g/mol, XLogP of 7.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for copper N-phenyl-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-nonadecaene-6-carboxamide is sourced from PubChem (CID 11239416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).