11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene

C68H74Cl8N4O12 — CID 136734492

IUPAC11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene
SMILESCC(C)CCOc1c(Cl)c(Cl)c2c3c1-c1cc4[nH]c5cc6nc(cc7[nH]c(cc-3n1)c1c(c(Cl)c(Cl)c(OCCC(C)C)c71)OCCOCCOCCO2)-c1c(OCCC(C)C)c(Cl)c(Cl)c(c1-6)OCCOCCOCCOc1c(Cl)c(Cl)c(OCCC(C)C)c4c15
InChIInChI=1S/C68H74Cl8N4O12/c1-33(2)9-13-85-61-45-37-29-38-46-51-43(78-38)32-44-52-48(64(88-16-12-36(7)8)56(72)60(76)68(52)92-28-24-84-20-19-83-23-27-91-67(51)58(74)54(70)62(46)86-14-10-34(3)4)40(80-44)30-39-47-50-42(79-39)31-41(77-37)49(45)65(57(73)53(61)69)89-25-21-81-17-18-82-22-26-90-66(50)59(75)55(71)63(47)87-15-11-35(5)6/h29-36,77,80H,9-28H2,1-8H3/b37-29-,38-29-,39-30-,40-30-,41-31-,42-31-,43-32+,44-32+
InChIKeyITSSRSGKCOYQFL-QDWJHCSOSA-N
MW1422.98 g/mol
LogP19.82
Rot. Bonds16

About 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene

11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene (PubChem CID 136734492) has the molecular formula C68H74Cl8N4O12 and a molecular weight of 1422.98 g/mol. Its IUPAC name is 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene.

Molecular Properties

Compound Name11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene
PubChem CID136734492
Molecular FormulaC68H74Cl8N4O12
Molecular Weight1422.98 g/mol
Exact Mass1418.28
IUPAC Name11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene
SMILESCC(C)CCOc1c(Cl)c(Cl)c2c3c1-c1cc4[nH]c5cc6nc(cc7[nH]c(cc-3n1)c1c(c(Cl)c(Cl)c(OCCC(C)C)c71)OCCOCCOCCO2)-c1c(OCCC(C)C)c(Cl)c(Cl)c(c1-6)OCCOCCOCCOc1c(Cl)c(Cl)c(OCCC(C)C)c4c15
InChIInChI=1S/C68H74Cl8N4O12/c1-33(2)9-13-85-61-45-37-29-38-46-51-43(78-38)32-44-52-48(64(88-16-12-36(7)8)56(72)60(76)68(52)92-28-24-84-20-19-83-23-27-91-67(51)58(74)54(70)62(46)86-14-10-34(3)4)40(80-44)30-39-47-50-42(79-39)31-41(77-37)49(45)65(57(73)53(61)69)89-25-21-81-17-18-82-22-26-90-66(50)59(75)55(71)63(47)87-15-11-35(5)6/h29-36,77,80H,9-28H2,1-8H3/b37-29-,38-29-,39-30-,40-30-,41-31-,42-31-,43-32+,44-32+
InChIKeyITSSRSGKCOYQFL-QDWJHCSOSA-N
XLogP19.82
TPSA168.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.98
LogP ≤ 519.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene?
The IUPAC name of 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene (CID 136734492) is 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene.
What is the SMILES notation for 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene?
The canonical SMILES for 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene is CC(C)CCOc1c(Cl)c(Cl)c2c3c1-c1cc4[nH]c5cc6nc(cc7[nH]c(cc-3n1)c1c(c(Cl)c(Cl)c(OCCC(C)C)c71)OCCOCCOCCO2)-c1c(OCCC(C)C)c(Cl)c(Cl)c(c1-6)OCCOCCOCCOc1c(Cl)c(Cl)c(OCCC(C)C)c4c15.
What is the InChIKey of 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene?
The InChIKey is ITSSRSGKCOYQFL-QDWJHCSOSA-N. The full InChI is InChI=1S/C68H74Cl8N4O12/c1-33(2)9-13-85-61-45-37-29-38-46-51-43(78-38)32-44-52-48(64(88-16-12-36(7)8)56(72)60(76)68(52)92-28-24-84-20-19-83-23-27-91-67(51)58(74)54(70)62(46)86-14-10-34(3)4)40(80-44)30-39-47-50-42(79-39)31-41(77-37)49(45)65(57(73)53(61)69)89-25-21-81-17-18-82-22-26-90-66(50)59(75)55(71)63(47)87-15-11-35(5)6/h29-36,77,80H,9-28H2,1-8H3/b37-29-,38-29-,39-30-,40-30-,41-31-,42-31-,43-32+,44-32+.
What are the key properties of 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene?
11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene has a molecular weight of 1422.98 g/mol, XLogP of 19.82, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene is sourced from PubChem (CID 136734492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).