5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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

C64H74Cl8N8O8 — CID 135471803

IUPAC5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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
SMILESCCCCOc1c(Cl)c(Cl)c(OCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c41)-c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c1-3)c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c21
InChIInChI=1S/C64H74Cl8N8O8/c1-9-17-25-81-49-33-34(50(42(66)41(49)65)82-26-18-10-2)58-73-57(33)77-59-35-36(52(84-28-20-12-4)44(68)43(67)51(35)83-27-19-11-3)61(74-59)79-63-39-40(56(88-32-24-16-8)48(72)47(71)55(39)87-31-23-15-7)64(76-63)80-62-38-37(60(75-62)78-58)53(85-29-21-13-5)45(69)46(70)54(38)86-30-22-14-6/h9-32H2,1-8H3,(H2,73,74,75,76,77,78,79,80)
InChIKeyXHIHGFJMTHLVQY-UHFFFAOYSA-N
MW1366.97 g/mol
LogP21.53
Rot. Bonds32

About 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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 135471803) has the molecular formula C64H74Cl8N8O8 and a molecular weight of 1366.97 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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 CID135471803
Molecular FormulaC64H74Cl8N8O8
Molecular Weight1366.97 g/mol
Exact Mass1362.31
IUPAC Name5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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
SMILESCCCCOc1c(Cl)c(Cl)c(OCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c41)-c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c1-3)c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c21
InChIInChI=1S/C64H74Cl8N8O8/c1-9-17-25-81-49-33-34(50(42(66)41(49)65)82-26-18-10-2)58-73-57(33)77-59-35-36(52(84-28-20-12-4)44(68)43(67)51(35)83-27-19-11-3)61(74-59)79-63-39-40(56(88-32-24-16-8)48(72)47(71)55(39)87-31-23-15-7)64(76-63)80-62-38-37(60(75-62)78-58)53(85-29-21-13-5)45(69)46(70)54(38)86-30-22-14-6/h9-32H2,1-8H3,(H2,73,74,75,76,77,78,79,80)
InChIKeyXHIHGFJMTHLVQY-UHFFFAOYSA-N
XLogP21.53
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.97
LogP ≤ 521.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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

CID 177450369
CID 177450369
15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135528611
6,7,15,16,24,25,33,34-octapentoxy-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135414339
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-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 135693192
6,7,15,16,24,25,33,34-octapentoxy-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 11672595
2-butoxy-1,3,4,5-tetrachlorobenzene
CID 91736828
1-ethoxybutane;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),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135761957
6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene
CID 177409017
5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 162185975
2-[(14,17,23,26,32,35-hexabutoxy-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl)oxy]ethyl-trimethylazanium
CID 177408822
CID 135081144
CID 135081144

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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 135471803) is 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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 CCCCOc1c(Cl)c(Cl)c(OCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c41)-c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c1-3)c1c(OCCCC)c(Cl)c(Cl)c(OCCCC)c21.
What is the InChIKey of 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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 XHIHGFJMTHLVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74Cl8N8O8/c1-9-17-25-81-49-33-34(50(42(66)41(49)65)82-26-18-10-2)58-73-57(33)77-59-35-36(52(84-28-20-12-4)44(68)43(67)51(35)83-27-19-11-3)61(74-59)79-63-39-40(56(88-32-24-16-8)48(72)47(71)55(39)87-31-23-15-7)64(76-63)80-62-38-37(60(75-62)78-58)53(85-29-21-13-5)45(69)46(70)54(38)86-30-22-14-6/h9-32H2,1-8H3,(H2,73,74,75,76,77,78,79,80).
What are the key properties of 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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 1366.97 g/mol, XLogP of 21.53, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-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 135471803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).