15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)

C42H31ClN8O4Zr — CID 20995090

About 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)

15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+) (PubChem CID 20995090) has the molecular formula C42H31ClN8O4Zr and a molecular weight of 838.44 g/mol. Its IUPAC name is 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+).

Molecular Properties

• Compound Name: 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)
• PubChem CID: 20995090
• Molecular Formula: C42H31ClN8O4Zr
• Molecular Weight: 838.44 g/mol
• Exact Mass: 836.12
• IUPAC Name: 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)
• SMILES: CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.Clc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zr+2]
• InChI: InChI=1S/C32H15ClN8.2C5H8O2.Zr/c33-16-13-14-23-24(15-16)32-40-30-22-12-6-5-11-21(22)28(38-30)36-26-18-8-2-1-7-17(18)25(34-26)35-27-19-9-3-4-10-20(19)29(37-27)39-31(23)41-32;2*1-4(6)3-5(2)7;/h1-15H;2*3,6H,1-2H3;/q-2;;;+2/b;2*4-3-
• InChIKey: SGFJTBTZQYMQHM-QDMRRLORSA-N
• XLogP: 8.85
• TPSA: 180.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.44
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)?

The IUPAC name of 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+) (CID 20995090) is 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+).

What is the SMILES notation for 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)?

The canonical SMILES for 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+) is CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.Clc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zr+2].

What is the InChIKey of 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)?

The InChIKey is SGFJTBTZQYMQHM-QDMRRLORSA-N. The full InChI is InChI=1S/C32H15ClN8.2C5H8O2.Zr/c33-16-13-14-23-24(15-16)32-40-30-22-12-6-5-11-21(22)28(38-30)36-26-18-8-2-1-7-17(18)25(34-26)35-27-19-9-3-4-10-20(19)29(37-27)39-31(23)41-32;2*1-4(6)3-5(2)7;/h1-15H;2*3,6H,1-2H3;/q-2;;;+2/b;2*4-3-;.

What are the key properties of 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+)?

15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+) has a molecular weight of 838.44 g/mol, XLogP of 8.85, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis((Z)-4-hydroxypent-3-en-2-one);zirconium(2+) is sourced from PubChem (CID 20995090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).