nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene

C52H45N9NiO2 — CID 10653264

About nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene

nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 10653264) has the molecular formula C52H45N9NiO2 and a molecular weight of 886.69 g/mol. Its IUPAC name is nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 10653264
• Molecular Formula: C52H45N9NiO2
• Molecular Weight: 886.69 g/mol
• Exact Mass: 885.30
• IUPAC Name: nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C(C)(C)C)ccc1-3)c1cc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc21.[Ni+2]
• InChI: InChI=1S/C52H45N9O2.Ni/c1-50(2,3)30-15-21-35-39(25-30)47-56-43(35)53-42-34-20-14-29(11-10-28-12-18-33(19-13-28)61(62)63)24-38(34)46(54-42)55-44-36-22-16-31(51(4,5)6)26-40(36)48(58-44)60-49-41-27-32(52(7,8)9)17-23-37(41)45(57-47)59-49;/h10-27H,1-9H3;/q-2;+2/b11-10+
• InChIKey: SHDRTFOKKGZYEQ-ASTDGNLGSA-N
• XLogP: 12.10
• TPSA: 148.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.69
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 10653264) is nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C(C)(C)C)ccc1-3)c1cc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc21.[Ni+2].

What is the InChIKey of nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is SHDRTFOKKGZYEQ-ASTDGNLGSA-N. The full InChI is InChI=1S/C52H45N9O2.Ni/c1-50(2,3)30-15-21-35-39(25-30)47-56-43(35)53-42-34-20-14-29(11-10-28-12-18-33(19-13-28)61(62)63)24-38(34)46(54-42)55-44-36-22-16-31(51(4,5)6)26-40(36)48(58-44)60-49-41-27-32(52(7,8)9)17-23-37(41)45(57-47)59-49;/h10-27H,1-9H3;/q-2;+2/b11-10+;.

What are the key properties of nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 886.69 g/mol, XLogP of 12.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);6,15,34-tritert-butyl-25-[(E)-2-(4-nitrophenyl)ethenyl]-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(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 10653264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).