33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)

C128H151BrN8NiO8 — CID 16658794

About 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)

33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+) (PubChem CID 16658794) has the molecular formula C128H151BrN8NiO8 and a molecular weight of 2068.26 g/mol. Its IUPAC name is 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+).

Molecular Properties

• Compound Name: 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)
• PubChem CID: 16658794
• Molecular Formula: C128H151BrN8NiO8
• Molecular Weight: 2068.26 g/mol
• Exact Mass: 2065.02
• IUPAC Name: 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)
• SMILES: CC(C)(C)c1cc(Oc2cc3c(cc2Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(Oc6cc(C(C)(C)C)cc(C(C)(C)C)c6)c(Oc6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc52)-c2cc(Oc5cccc(OCCCCCCBr)c5)ccc2-4)c2cc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc32)cc(C(C)(C)C)c1.[Ni+2]
• InChI: InChI=1S/C128H151BrN8O8.Ni/c1-117(2,3)74-48-75(118(4,5)6)55-89(54-74)140-103-68-97-98(69-104(103)141-90-56-76(119(7,8)9)49-77(57-90)120(10,11)12)113-133-111(97)131-109-95-45-44-88(139-87-43-41-42-86(66-87)138-47-40-38-37-39-46-129)67-96(95)110(130-109)132-112-99-70-105(142-91-58-78(121(13,14)15)50-79(59-91)122(16,17)18)106(143-92-60-80(123(19,20)21)51-81(61-92)124(22,23)24)71-100(99)114(134-112)136-116-102-73-108(145-94-64-84(127(31,32)33)53-85(65-94)128(34,35)36)107(72-101(102)115(135-113)137-116)144-93-62-82(125(25,26)27)52-83(63-93)126(28,29)30;/h41-45,48-73H,37-40,46-47H2,1-36H3;/q-2;+2
• InChIKey: CEOIKWIJALEPBE-UHFFFAOYSA-N
• XLogP: 36.58
• TPSA: 179.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.26
LogP ≤ 5	36.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)?

The IUPAC name of 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+) (CID 16658794) is 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+).

What is the SMILES notation for 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)?

The canonical SMILES for 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+) is CC(C)(C)c1cc(Oc2cc3c(cc2Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(Oc6cc(C(C)(C)C)cc(C(C)(C)C)c6)c(Oc6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc52)-c2cc(Oc5cccc(OCCCCCCBr)c5)ccc2-4)c2cc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc32)cc(C(C)(C)C)c1.[Ni+2].

What is the InChIKey of 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)?

The InChIKey is CEOIKWIJALEPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H151BrN8O8.Ni/c1-117(2,3)74-48-75(118(4,5)6)55-89(54-74)140-103-68-97-98(69-104(103)141-90-56-76(119(7,8)9)49-77(57-90)120(10,11)12)113-133-111(97)131-109-95-45-44-88(139-87-43-41-42-86(66-87)138-47-40-38-37-39-46-129)67-96(95)110(130-109)132-112-99-70-105(142-91-58-78(121(13,14)15)50-79(59-91)122(16,17)18)106(143-92-60-80(123(19,20)21)51-81(61-92)124(22,23)24)71-100(99)114(134-112)136-116-102-73-108(145-94-64-84(127(31,32)33)53-85(65-94)128(34,35)36)107(72-101(102)115(135-113)137-116)144-93-62-82(125(25,26)27)52-83(63-93)126(28,29)30;/h41-45,48-73H,37-40,46-47H2,1-36H3;/q-2;+2.

What are the key properties of 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+)?

33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+) has a molecular weight of 2068.26 g/mol, XLogP of 36.58, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 33-[3-(6-bromohexoxy)phenoxy]-6,7,15,16,24,25-hexakis(3,5-ditert-butylphenoxy)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene;nickel(2+) is sourced from PubChem (CID 16658794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).