zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol

C61H34F36N8O13Zn — CID 10749094

IUPACzinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c1-6)c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c51)-c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c1-4.[Zn+2]
InChIInChI=1S/C61H34F36N8O13.Zn/c1-49(2,106)6-5-20-3-4-21-22(7-20)42-98-41(21)99-43-23-25(31(109-10-52(68,69)70)37(115-16-58(86,87)88)35(113-14-56(80,81)82)29(23)107-8-50(62,63)64)45(101-43)103-47-27-28(34(112-13-55(77,78)79)40(118-19-61(95,96)97)39(117-18-60(92,93)94)33(27)111-12-54(74,75)76)48(105-47)104-46-26-24(44(100-42)102-46)30(108-9-51(65,66)67)36(114-15-57(83,84)85)38(116-17-59(89,90)91)32(26)110-11-53(71,72)73;/h3-4,7,106H,8-19H2,1-2H3;/q-2;+2
InChIKeyWSTSFRIBXUDUNU-UHFFFAOYSA-N
MW1836.30 g/mol
LogP17.54
Rot. Bonds24

About zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol

zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol (PubChem CID 10749094) has the molecular formula C61H34F36N8O13Zn and a molecular weight of 1836.30 g/mol. Its IUPAC name is zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Namezinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol
PubChem CID10749094
Molecular FormulaC61H34F36N8O13Zn
Molecular Weight1836.30 g/mol
Exact Mass1834.10
IUPAC Namezinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c1-6)c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c51)-c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c1-4.[Zn+2]
InChIInChI=1S/C61H34F36N8O13.Zn/c1-49(2,106)6-5-20-3-4-21-22(7-20)42-98-41(21)99-43-23-25(31(109-10-52(68,69)70)37(115-16-58(86,87)88)35(113-14-56(80,81)82)29(23)107-8-50(62,63)64)45(101-43)103-47-27-28(34(112-13-55(77,78)79)40(118-19-61(95,96)97)39(117-18-60(92,93)94)33(27)111-12-54(74,75)76)48(105-47)104-46-26-24(44(100-42)102-46)30(108-9-51(65,66)67)36(114-15-57(83,84)85)38(116-17-59(89,90)91)32(26)110-11-53(71,72)73;/h3-4,7,106H,8-19H2,1-2H3;/q-2;+2
InChIKeyWSTSFRIBXUDUNU-UHFFFAOYSA-N
XLogP17.54
TPSA236.53 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.30
LogP ≤ 517.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol?
The IUPAC name of zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol (CID 10749094) is zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol?
The canonical SMILES for zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c1-6)c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c51)-c1c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c(OCC(F)(F)F)c1-4.[Zn+2].
What is the InChIKey of zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol?
The InChIKey is WSTSFRIBXUDUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34F36N8O13.Zn/c1-49(2,106)6-5-20-3-4-21-22(7-20)42-98-41(21)99-43-23-25(31(109-10-52(68,69)70)37(115-16-58(86,87)88)35(113-14-56(80,81)82)29(23)107-8-50(62,63)64)45(101-43)103-47-27-28(34(112-13-55(77,78)79)40(118-19-61(95,96)97)39(117-18-60(92,93)94)33(27)111-12-54(74,75)76)48(105-47)104-46-26-24(44(100-42)102-46)30(108-9-51(65,66)67)36(114-15-57(83,84)85)38(116-17-59(89,90)91)32(26)110-11-53(71,72)73;/h3-4,7,106H,8-19H2,1-2H3;/q-2;+2.
What are the key properties of zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol?
zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol has a molecular weight of 1836.30 g/mol, XLogP of 17.54, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[14,15,16,17,23,24,25,26,32,33,34,35-dodecakis(2,2,2-trifluoroethoxy)-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]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 10749094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).