5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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

C120H130N8O8S8 — CID 20770131

IUPAC5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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
SMILESCC(C)CCOc1c(Sc2ccccc2)c(Sc2ccccc2)c(OCCC(C)C)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCC(C)C)c(Sc5ccccc5)c(Sc5ccccc5)c(OCCC(C)C)c41)-c1c(OCCC(C)C)c(Sc4ccccc4)c(Sc4ccccc4)c(OCCC(C)C)c1-3)c1c(OCCC(C)C)c(Sc3ccccc3)c(Sc3ccccc3)c(OCCC(C)C)c21
InChIInChI=1S/C120H130N8O8S8/c1-73(2)57-65-129-97-89-90(98(130-66-58-74(3)4)106(138-82-43-27-18-28-44-82)105(97)137-81-41-25-17-26-42-81)114-121-113(89)125-115-91-92(100(132-68-60-76(7)8)108(140-84-47-31-20-32-48-84)107(99(91)131-67-59-75(5)6)139-83-45-29-19-30-46-83)117(122-115)127-119-95-96(104(136-72-64-80(15)16)112(144-88-55-39-24-40-56-88)111(103(95)135-71-63-79(13)14)143-87-53-37-23-38-54-87)120(124-119)128-118-94-93(116(123-118)126-114)101(133-69-61-77(9)10)109(141-85-49-33-21-34-50-85)110(102(94)134-70-62-78(11)12)142-86-51-35-22-36-52-86/h17-56,73-80H,57-72H2,1-16H3,(H2,121,122,123,124,125,126,127,128)
InChIKeyPUIGPKRIBIAKBI-UHFFFAOYSA-N
MW2068.94 g/mol
LogP35.48
Rot. Bonds48

About 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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

5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 20770131) has the molecular formula C120H130N8O8S8 and a molecular weight of 2068.94 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 Name5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 CID20770131
Molecular FormulaC120H130N8O8S8
Molecular Weight2068.94 g/mol
Exact Mass2066.78
IUPAC Name5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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
SMILESCC(C)CCOc1c(Sc2ccccc2)c(Sc2ccccc2)c(OCCC(C)C)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCC(C)C)c(Sc5ccccc5)c(Sc5ccccc5)c(OCCC(C)C)c41)-c1c(OCCC(C)C)c(Sc4ccccc4)c(Sc4ccccc4)c(OCCC(C)C)c1-3)c1c(OCCC(C)C)c(Sc3ccccc3)c(Sc3ccccc3)c(OCCC(C)C)c21
InChIInChI=1S/C120H130N8O8S8/c1-73(2)57-65-129-97-89-90(98(130-66-58-74(3)4)106(138-82-43-27-18-28-44-82)105(97)137-81-41-25-17-26-42-81)114-121-113(89)125-115-91-92(100(132-68-60-76(7)8)108(140-84-47-31-20-32-48-84)107(99(91)131-67-59-75(5)6)139-83-45-29-19-30-46-83)117(122-115)127-119-95-96(104(136-72-64-80(15)16)112(144-88-55-39-24-40-56-88)111(103(95)135-71-63-79(13)14)143-87-53-37-23-38-54-87)120(124-119)128-118-94-93(116(123-118)126-114)101(133-69-61-77(9)10)109(141-85-49-33-21-34-50-85)110(102(94)134-70-62-78(11)12)142-86-51-35-22-36-52-86/h17-56,73-80H,57-72H2,1-16H3,(H2,121,122,123,124,125,126,127,128)
InChIKeyPUIGPKRIBIAKBI-UHFFFAOYSA-N
XLogP35.48
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.94
LogP ≤ 535.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 with MolForge

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Related Compounds

5,8,14,17,23,26,32,35-Octabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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
CID 5492598
5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine
CID 16132550
1,4,8,11,15,18,22,25-Octa-n-butoxyphthalocyanine
CID 135421174
2-[2-[2-[[5,18,19-Tris[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]-10,13,24,27-tetra(propan-2-yloxy)-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3(32),4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaen-4-yl]sulfanyl]ethoxy]ethoxy]ethanol
CID 136184438
,30(37),31,33,35-Nonadecaene
CID 163767
5,8,14,17,23,26,32,35-Octabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(38),30(37),31,33,35-nonadecaene
CID 136790147
5,12,18,25,31,38,44,51-Octapropoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
CID 16139622
5,14,23,32-Tetrakis(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[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 135456232
1,4,8,11,15,18,22,25-Octaethoxyphthalocyanine
CID 135704012
1,4,8,11,15,18,22,25-Octakis(pentyloxy)phthalocyanine
CID 136459507
5,12,18,25,31,38,44,51-Octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
CID 25075940
5,9,14,18,23,27,32,36-Octabutoxynaphthalocyanine
CID 137177966

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 20770131) is 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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)CCOc1c(Sc2ccccc2)c(Sc2ccccc2)c(OCCC(C)C)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCC(C)C)c(Sc5ccccc5)c(Sc5ccccc5)c(OCCC(C)C)c41)-c1c(OCCC(C)C)c(Sc4ccccc4)c(Sc4ccccc4)c(OCCC(C)C)c1-3)c1c(OCCC(C)C)c(Sc3ccccc3)c(Sc3ccccc3)c(OCCC(C)C)c21.
What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 PUIGPKRIBIAKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H130N8O8S8/c1-73(2)57-65-129-97-89-90(98(130-66-58-74(3)4)106(138-82-43-27-18-28-44-82)105(97)137-81-41-25-17-26-42-81)114-121-113(89)125-115-91-92(100(132-68-60-76(7)8)108(140-84-47-31-20-32-48-84)107(99(91)131-67-59-75(5)6)139-83-45-29-19-30-46-83)117(122-115)127-119-95-96(104(136-72-64-80(15)16)112(144-88-55-39-24-40-56-88)111(103(95)135-71-63-79(13)14)143-87-53-37-23-38-54-87)120(124-119)128-118-94-93(116(123-118)126-114)101(133-69-61-77(9)10)109(141-85-49-33-21-34-50-85)110(102(94)134-70-62-78(11)12)142-86-51-35-22-36-52-86/h17-56,73-80H,57-72H2,1-16H3,(H2,121,122,123,124,125,126,127,128).
What are the key properties of 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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?
5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 2068.94 g/mol, XLogP of 35.48, 48 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octakis(3-methylbutoxy)-6,7,15,16,24,25,33,34-octakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[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 20770131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).