zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene

C39H29N9OZn — CID 10283595

IUPACzinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene
SMILES[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3[n-]c(nc4nc(n1)-c1c(OCCN5CCCCC5)cccc1-4)c1ccccc31)c1ccccc21
InChIInChI=1S/C39H29N9O.Zn/c1-8-19-48(20-9-1)21-22-49-30-18-10-17-29-31(30)39-46-37-28-16-7-6-15-27(28)35(44-37)42-33-24-12-3-2-11-23(24)32(40-33)41-34-25-13-4-5-14-26(25)36(43-34)45-38(29)47-39;/h2-7,10-18H,1,8-9,19-22H2;/q-2;+2
InChIKeyQXLNAUJMVXPUEY-UHFFFAOYSA-N
MW705.11 g/mol
LogP6.99
Rot. Bonds4

About zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene

zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene (PubChem CID 10283595) has the molecular formula C39H29N9OZn and a molecular weight of 705.11 g/mol. Its IUPAC name is zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene.

Molecular Properties

Compound Namezinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene
PubChem CID10283595
Molecular FormulaC39H29N9OZn
Molecular Weight705.11 g/mol
Exact Mass703.18
IUPAC Namezinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene
SMILES[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3[n-]c(nc4nc(n1)-c1c(OCCN5CCCCC5)cccc1-4)c1ccccc31)c1ccccc21
InChIInChI=1S/C39H29N9O.Zn/c1-8-19-48(20-9-1)21-22-49-30-18-10-17-29-31(30)39-46-37-28-16-7-6-15-27(28)35(44-37)42-33-24-12-3-2-11-23(24)32(40-33)41-34-25-13-4-5-14-26(25)36(43-34)45-38(29)47-39;/h2-7,10-18H,1,8-9,19-22H2;/q-2;+2
InChIKeyQXLNAUJMVXPUEY-UHFFFAOYSA-N
XLogP6.99
TPSA118.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.11
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene with MolForge

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Related Compounds

2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+);hydrate
CID 131664299
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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;tungsten(2+)
CID 58704007
1,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 70189484
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
2-[2-(2-piperidin-1-ylethoxy)phenyl]-1H-benzimidazole
CID 42632541
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]piperidine
CID 63529278
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
4-(2-naphthalen-1-yloxyethyl)thiomorpholine
CID 48568928
1-[2-[2-(furan-2-yl)phenoxy]ethyl]piperidine
CID 168525389
14-(2-piperidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 53231532
carbanide;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;oxotitanium
CID 20603569

Frequently Asked Questions

What is the IUPAC name of zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
The IUPAC name of zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene (CID 10283595) is zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene.
What is the SMILES notation for zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
The canonical SMILES for zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene is [Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3[n-]c(nc4nc(n1)-c1c(OCCN5CCCCC5)cccc1-4)c1ccccc31)c1ccccc21.
What is the InChIKey of zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
The InChIKey is QXLNAUJMVXPUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N9O.Zn/c1-8-19-48(20-9-1)21-22-49-30-18-10-17-29-31(30)39-46-37-28-16-7-6-15-27(28)35(44-37)42-33-24-12-3-2-11-23(24)32(40-33)41-34-25-13-4-5-14-26(25)36(43-34)45-38(29)47-39;/h2-7,10-18H,1,8-9,19-22H2;/q-2;+2.
What are the key properties of zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene has a molecular weight of 705.11 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 26-(2-piperidin-1-ylethoxy)-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene is sourced from PubChem (CID 10283595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).