3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene

C56H76O10S4 — CID 5249687

IUPAC3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCO3)S2)S4
InChIInChI=1S/C56H76O10S4/c1-53(2,3)37-29-41-49-45(33-37)69-46-34-39(55(7,8)9)31-43-51(46)65-27-23-61-19-15-58-16-20-62-24-28-66-52-44(68-43)32-40(56(10,11)12)36-48(52)70-47-35-38(54(4,5)6)30-42(67-41)50(47)64-26-22-60-18-14-57-13-17-59-21-25-63-49/h29-36H,13-28H2,1-12H3
InChIKeyNFIWWIPXGBXXKP-UHFFFAOYSA-N
MW1037.48 g/mol
LogP13.44
Rot. Bonds

About 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene

3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene (PubChem CID 5249687) has the molecular formula C56H76O10S4 and a molecular weight of 1037.48 g/mol. Its IUPAC name is 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene.

Molecular Properties

Compound Name3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene
PubChem CID5249687
Molecular FormulaC56H76O10S4
Molecular Weight1037.48 g/mol
Exact Mass1036.43
IUPAC Name3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCO3)S2)S4
InChIInChI=1S/C56H76O10S4/c1-53(2,3)37-29-41-49-45(33-37)69-46-34-39(55(7,8)9)31-43-51(46)65-27-23-61-19-15-58-16-20-62-24-28-66-52-44(68-43)32-40(56(10,11)12)36-48(52)70-47-35-38(54(4,5)6)30-42(67-41)50(47)64-26-22-60-18-14-57-13-17-59-21-25-63-49/h29-36H,13-28H2,1-12H3
InChIKeyNFIWWIPXGBXXKP-UHFFFAOYSA-N
XLogP13.44
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.48
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene with MolForge

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Related Compounds

2,2',2'',2'''-((15,35,55,75-Tetra-tert-butyl-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetrayl)tetrakis(oxy))tetraacetic acid
CID 15423759
2-[[5,11,17,23-Tetratert-butyl-27-(carboxymethoxy)-26,28-dihydroxy-2,8,14,20-tetraoxo-2lambda4,8lambda4,14lambda4,20lambda4-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetic acid
CID 46233138
2-[[5,11,17,23-Tetratert-butyl-27-(1-carboxyethoxy)-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propanoic acid
CID 46233139
Propan-2-one;5,11,17,23-tetratert-butyl-2,14-dimethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
CID 139092195
[5-Tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium
CID 58830697
[5-Tert-butyl-2-(4-tert-butylphenoxy)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
CID 161975428
15,35,55,75-Tetra-tert-butyl-12,32,52,72-tetramethoxy-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
CID 5242700
Agn-PC-0LP4U9
CID 5248766
19,25,45,51-Tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene
CID 5249689
2-[[5,11,17,23-Tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetonitrile
CID 5255242
3,6,9,12,15,18,32,35,38,41,44,47-Dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 11083509
3,6,9,12,15,29,32,35,38,41-Decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
CID 11136565

Frequently Asked Questions

What is the IUPAC name of 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene?
The IUPAC name of 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene (CID 5249687) is 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene.
What is the SMILES notation for 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene?
The canonical SMILES for 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene is CC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCO3)S2)S4.
What is the InChIKey of 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene?
The InChIKey is NFIWWIPXGBXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76O10S4/c1-53(2,3)37-29-41-49-45(33-37)69-46-34-39(55(7,8)9)31-43-51(46)65-27-23-61-19-15-58-16-20-62-24-28-66-52-44(68-43)32-40(56(10,11)12)36-48(52)70-47-35-38(54(4,5)6)30-42(67-41)50(47)64-26-22-60-18-14-57-13-17-59-21-25-63-49/h29-36H,13-28H2,1-12H3.
What are the key properties of 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene?
3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene has a molecular weight of 1037.48 g/mol, XLogP of 13.44, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,29,35-tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene is sourced from PubChem (CID 5249687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).