45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene

C66H74N4O8 — CID 11983119

IUPAC45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c1c3[nH]c(cc4nc(c2-c2ccccc2OCCOCCOCCOc2cccc5c(cccc25)OCCOCCOCCOc2ccc-1cc2)C(C)=C4CC)c(CC)c3C
InChIInChI=1S/C66H74N4O8/c1-9-47-41(5)63-61-45-23-25-46(26-24-45)75-35-31-71-27-28-72-32-36-76-58-21-15-19-52-51(58)18-16-22-59(52)77-37-33-73-29-30-74-34-38-78-60-20-14-13-17-53(60)62(65-43(7)49(11-3)56(69-65)39-54(47)67-63)66-44(8)50(12-4)57(70-66)40-55-48(10-2)42(6)64(61)68-55/h13-26,39-40,67-68H,9-12,27-38H2,1-8H3/b54-39-,55-40-,56-39-,57-40-,63-61-,64-61+,65-62-,66-62+
InChIKeyDPQNDSNSLFUBGQ-UVQKKTCRSA-N
MW1051.34 g/mol
LogP14.52
Rot. Bonds4

About 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene

45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene (PubChem CID 11983119) has the molecular formula C66H74N4O8 and a molecular weight of 1051.34 g/mol. Its IUPAC name is 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene.

Molecular Properties

Compound Name45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene
PubChem CID11983119
Molecular FormulaC66H74N4O8
Molecular Weight1051.34 g/mol
Exact Mass1050.55
IUPAC Name45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c1c3[nH]c(cc4nc(c2-c2ccccc2OCCOCCOCCOc2cccc5c(cccc25)OCCOCCOCCOc2ccc-1cc2)C(C)=C4CC)c(CC)c3C
InChIInChI=1S/C66H74N4O8/c1-9-47-41(5)63-61-45-23-25-46(26-24-45)75-35-31-71-27-28-72-32-36-76-58-21-15-19-52-51(58)18-16-22-59(52)77-37-33-73-29-30-74-34-38-78-60-20-14-13-17-53(60)62(65-43(7)49(11-3)56(69-65)39-54(47)67-63)66-44(8)50(12-4)57(70-66)40-55-48(10-2)42(6)64(61)68-55/h13-26,39-40,67-68H,9-12,27-38H2,1-8H3/b54-39-,55-40-,56-39-,57-40-,63-61-,64-61+,65-62-,66-62+
InChIKeyDPQNDSNSLFUBGQ-UVQKKTCRSA-N
XLogP14.52
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.34
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene with MolForge

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Related Compounds

47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
CID 11205561
40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene
CID 11982674
N-[2-[2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carbonylamino)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carboxamide
CID 10418908
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
2,8,12,13,17,18-hexaethyl-5-[8-(2,8,12,13,17,18-hexaethyl-3,7-dimethyl-21,23-dihydroporphyrin-5-yl)anthracen-1-yl]-3,7-dimethyl-21,23-dihydroporphyrin
CID 136882107
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione
CID 136859423
zinc;47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,65-diaza-64,66-diazanidanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45,47,49,51,53(65),55,57,59(63),60-icosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate
CID 11982304
methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
CID 135578098
5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10985754
9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene
CID 136634773
26,28-dimethoxy-11-nitro-23-(2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 136884107

Frequently Asked Questions

What is the IUPAC name of 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene?
The IUPAC name of 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene (CID 11983119) is 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene.
What is the SMILES notation for 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene?
The canonical SMILES for 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c1c3[nH]c(cc4nc(c2-c2ccccc2OCCOCCOCCOc2cccc5c(cccc25)OCCOCCOCCOc2ccc-1cc2)C(C)=C4CC)c(CC)c3C.
What is the InChIKey of 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene?
The InChIKey is DPQNDSNSLFUBGQ-UVQKKTCRSA-N. The full InChI is InChI=1S/C66H74N4O8/c1-9-47-41(5)63-61-45-23-25-46(26-24-45)75-35-31-71-27-28-72-32-36-76-58-21-15-19-52-51(58)18-16-22-59(52)77-37-33-73-29-30-74-34-38-78-60-20-14-13-17-53(60)62(65-43(7)49(11-3)56(69-65)39-54(47)67-63)66-44(8)50(12-4)57(70-66)40-55-48(10-2)42(6)64(61)68-55/h13-26,39-40,67-68H,9-12,27-38H2,1-8H3/b54-39-,55-40-,56-39-,57-40-,63-61-,64-61+,65-62-,66-62+.
What are the key properties of 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene?
45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene has a molecular weight of 1051.34 g/mol, XLogP of 14.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene is sourced from PubChem (CID 11983119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).