zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide

C85H89N9O5Zn — CID 140804637

IUPACzinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide
SMILESCCCCCCCCCc1ccc(Oc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(Oc6ccc(CCCCCCCCC)cc6)cc52)-c2ccc(Oc5ccc(CC(N)=O)cc5)cc2-4)c2ccc(Oc4ccc(CCCCCCCCC)cc4)cc32)cc1.[Zn+2]
InChIInChI=1S/C85H90N9O5.Zn/c1-4-7-10-13-16-19-22-25-57-28-36-61(37-29-57)96-65-44-48-69-73(53-65)82-87-78(69)89-83-75-55-67(98-63-40-32-59(33-41-63)27-24-21-18-15-12-9-6-3)46-50-71(75)80(91-83)93-85-76-56-68(99-64-42-34-60(35-43-64)52-77(86)95)47-51-72(76)81(94-85)92-84-74-54-66(45-49-70(74)79(88-82)90-84)97-62-38-30-58(31-39-62)26-23-20-17-14-11-8-5-2;/h28-51,53-56H,4-27,52H2,1-3H3,(H3-,86,87,88,89,90,91,92,93,94,95);/q-1;+2/p-1
InChIKeyVYJSJZLXZAPSFF-UHFFFAOYSA-M
MW1382.10 g/mol
LogP22.20
Rot. Bonds34

About zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide

zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide (PubChem CID 140804637) has the molecular formula C85H89N9O5Zn and a molecular weight of 1382.10 g/mol. Its IUPAC name is zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide.

Molecular Properties

Compound Namezinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide
PubChem CID140804637
Molecular FormulaC85H89N9O5Zn
Molecular Weight1382.10 g/mol
Exact Mass1379.63
IUPAC Namezinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide
SMILESCCCCCCCCCc1ccc(Oc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(Oc6ccc(CCCCCCCCC)cc6)cc52)-c2ccc(Oc5ccc(CC(N)=O)cc5)cc2-4)c2ccc(Oc4ccc(CCCCCCCCC)cc4)cc32)cc1.[Zn+2]
InChIInChI=1S/C85H90N9O5.Zn/c1-4-7-10-13-16-19-22-25-57-28-36-61(37-29-57)96-65-44-48-69-73(53-65)82-87-78(69)89-83-75-55-67(98-63-40-32-59(33-41-63)27-24-21-18-15-12-9-6-3)46-50-71(75)80(91-83)93-85-76-56-68(99-64-42-34-60(35-43-64)52-77(86)95)47-51-72(76)81(94-85)92-84-74-54-66(45-49-70(74)79(88-82)90-84)97-62-38-30-58(31-39-62)26-23-20-17-14-11-8-5-2;/h28-51,53-56H,4-27,52H2,1-3H3,(H3-,86,87,88,89,90,91,92,93,94,95);/q-1;+2/p-1
InChIKeyVYJSJZLXZAPSFF-UHFFFAOYSA-M
XLogP22.20
TPSA185.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.10
LogP ≤ 522.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide with MolForge

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Related Compounds

lithium;europium(3+);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;6,7,15,16,24,25,33,34-octaheptyl-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 11982041
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone
CID 147443647
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
2-(4-nonylphenoxy)acetamide
CID 54388059
4-(4-dodecylphenoxy)phenol
CID 134258509
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-nonadecaen-6-yl]oxy]-N-octylacetamide
CID 134915820
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
3-fluoro-4-(4-hexylphenoxy)benzamide
CID 142415242

Frequently Asked Questions

What is the IUPAC name of zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide?
The IUPAC name of zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide (CID 140804637) is zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide.
What is the SMILES notation for zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide?
The canonical SMILES for zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide is CCCCCCCCCc1ccc(Oc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(Oc6ccc(CCCCCCCCC)cc6)cc52)-c2ccc(Oc5ccc(CC(N)=O)cc5)cc2-4)c2ccc(Oc4ccc(CCCCCCCCC)cc4)cc32)cc1.[Zn+2].
What is the InChIKey of zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide?
The InChIKey is VYJSJZLXZAPSFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C85H90N9O5.Zn/c1-4-7-10-13-16-19-22-25-57-28-36-61(37-29-57)96-65-44-48-69-73(53-65)82-87-78(69)89-83-75-55-67(98-63-40-32-59(33-41-63)27-24-21-18-15-12-9-6-3)46-50-71(75)80(91-83)93-85-76-56-68(99-64-42-34-60(35-43-64)52-77(86)95)47-51-72(76)81(94-85)92-84-74-54-66(45-49-70(74)79(88-82)90-84)97-62-38-30-58(31-39-62)26-23-20-17-14-11-8-5-2;/h28-51,53-56H,4-27,52H2,1-3H3,(H3-,86,87,88,89,90,91,92,93,94,95);/q-1;+2/p-1.
What are the key properties of zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide?
zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide has a molecular weight of 1382.10 g/mol, XLogP of 22.20, 34 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-[4-[[15,24,33-tris(4-nonylphenoxy)-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 140804637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).