9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene

C100H126N4O4 — CID 136694124

IUPAC9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
SMILESCCCCC(CC)COc1cc(C(C)(C)C)cc2cc3c(cc12)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc51)-c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc1-4)c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc21
InChIInChI=1S/C100H126N4O4/c1-21-29-33-61(25-5)57-105-93-45-69(97(9,10)11)37-65-41-77-81(49-73(65)93)89-53-86-78-42-66-38-70(98(12,13)14)46-94(106-58-62(26-6)34-30-22-2)74(66)50-82(78)91(102-86)55-88-80-44-68-40-72(100(18,19)20)48-96(108-60-64(28-8)36-32-24-4)76(68)52-84(80)92(104-88)56-87-79-43-67-39-71(99(15,16)17)47-95(107-59-63(27-7)35-31-23-3)75(67)51-83(79)90(103-87)54-85(77)101-89/h37-56,61-64,101,104H,21-36,57-60H2,1-20H3/b85-54-,86-53-,87-56+,88-55+,89-53-,90-54+,91-55-,92-56+
InChIKeyKTNJUGSTAINLFA-ORLBJVGSSA-N
MW1448.13 g/mol
LogP29.47
Rot. Bonds28

About 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene

9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene (PubChem CID 136694124) has the molecular formula C100H126N4O4 and a molecular weight of 1448.13 g/mol. Its IUPAC name is 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene.

Molecular Properties

Compound Name9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
PubChem CID136694124
Molecular FormulaC100H126N4O4
Molecular Weight1448.13 g/mol
Exact Mass1446.98
IUPAC Name9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
SMILESCCCCC(CC)COc1cc(C(C)(C)C)cc2cc3c(cc12)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc51)-c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc1-4)c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc21
InChIInChI=1S/C100H126N4O4/c1-21-29-33-61(25-5)57-105-93-45-69(97(9,10)11)37-65-41-77-81(49-73(65)93)89-53-86-78-42-66-38-70(98(12,13)14)46-94(106-58-62(26-6)34-30-22-2)74(66)50-82(78)91(102-86)55-88-80-44-68-40-72(100(18,19)20)48-96(108-60-64(28-8)36-32-24-4)76(68)52-84(80)92(104-88)56-87-79-43-67-39-71(99(15,16)17)47-95(107-59-63(27-7)35-31-23-3)75(67)51-83(79)90(103-87)54-85(77)101-89/h37-56,61-64,101,104H,21-36,57-60H2,1-20H3/b85-54-,86-53-,87-56+,88-55+,89-53-,90-54+,91-55-,92-56+
InChIKeyKTNJUGSTAINLFA-ORLBJVGSSA-N
XLogP29.47
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.13
LogP ≤ 529.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene with MolForge

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Related Compounds

7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
CID 16689742
7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
CID 16688321
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
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3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
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14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
15,16,24,25,33,34-hexakis(2-ethylhexoxy)-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-6-carbaldehyde
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CID 174099064
CID 174099064
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Frequently Asked Questions

What is the IUPAC name of 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?
The IUPAC name of 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene (CID 136694124) is 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene.
What is the SMILES notation for 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?
The canonical SMILES for 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene is CCCCC(CC)COc1cc(C(C)(C)C)cc2cc3c(cc12)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc51)-c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc1-4)c1cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc21.
What is the InChIKey of 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?
The InChIKey is KTNJUGSTAINLFA-ORLBJVGSSA-N. The full InChI is InChI=1S/C100H126N4O4/c1-21-29-33-61(25-5)57-105-93-45-69(97(9,10)11)37-65-41-77-81(49-73(65)93)89-53-86-78-42-66-38-70(98(12,13)14)46-94(106-58-62(26-6)34-30-22-2)74(66)50-82(78)91(102-86)55-88-80-44-68-40-72(100(18,19)20)48-96(108-60-64(28-8)36-32-24-4)76(68)52-84(80)92(104-88)56-87-79-43-67-39-71(99(15,16)17)47-95(107-59-63(27-7)35-31-23-3)75(67)51-83(79)90(103-87)54-85(77)101-89/h37-56,61-64,101,104H,21-36,57-60H2,1-20H3/b85-54-,86-53-,87-56+,88-55+,89-53-,90-54+,91-55-,92-56+.
What are the key properties of 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?
9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene has a molecular weight of 1448.13 g/mol, XLogP of 29.47, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,22,35,48-tetratert-butyl-7,20,33,46-tetrakis(2-ethylhexoxy)-53,54,55,56-tetrazatridecacyclo[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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene is sourced from PubChem (CID 136694124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).