15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol

C64H40N4O4S2 — CID 122227626

IUPAC15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol
SMILESOc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)/C=N/c1ccc(-c3cccs3)cc1/N=C/c1cc3ccccc3c(c1O)-c1c(O)c(cc3ccccc13)/C=N\c1cc(-c3cccs3)ccc1/N=C\2
InChIInChI=1S/C64H40N4O4S2/c69-61-43-27-37-11-1-5-15-47(37)57(61)58-48-16-6-2-12-38(48)28-44(62(58)70)34-66-52-24-22-42(56-20-10-26-74-56)32-54(52)68-36-46-30-40-14-4-8-18-50(40)60(64(46)72)59-49-17-7-3-13-39(49)29-45(63(59)71)35-67-53-31-41(55-19-9-25-73-55)21-23-51(53)65-33-43/h1-36,69-72H/b65-33-,66-34+,67-35-,68-36+
InChIKeyOOKAZEISHSTPDA-FEIICFFISA-N
MW993.18 g/mol
LogP17.23
Rot. Bonds2

About 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol

15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol (PubChem CID 122227626) has the molecular formula C64H40N4O4S2 and a molecular weight of 993.18 g/mol. Its IUPAC name is 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol.

Molecular Properties

Compound Name15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol
PubChem CID122227626
Molecular FormulaC64H40N4O4S2
Molecular Weight993.18 g/mol
Exact Mass992.25
IUPAC Name15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol
SMILESOc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)/C=N/c1ccc(-c3cccs3)cc1/N=C/c1cc3ccccc3c(c1O)-c1c(O)c(cc3ccccc13)/C=N\c1cc(-c3cccs3)ccc1/N=C\2
InChIInChI=1S/C64H40N4O4S2/c69-61-43-27-37-11-1-5-15-47(37)57(61)58-48-16-6-2-12-38(48)28-44(62(58)70)34-66-52-24-22-42(56-20-10-26-74-56)32-54(52)68-36-46-30-40-14-4-8-18-50(40)60(64(46)72)59-49-17-7-3-13-39(49)29-45(63(59)71)35-67-53-31-41(55-19-9-25-73-55)21-23-51(53)65-33-43/h1-36,69-72H/b65-33-,66-34+,67-35-,68-36+
InChIKeyOOKAZEISHSTPDA-FEIICFFISA-N
XLogP17.23
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.18
LogP ≤ 517.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol?
The IUPAC name of 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol (CID 122227626) is 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol.
What is the SMILES notation for 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol?
The canonical SMILES for 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol is Oc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)/C=N/c1ccc(-c3cccs3)cc1/N=C/c1cc3ccccc3c(c1O)-c1c(O)c(cc3ccccc13)/C=N\c1cc(-c3cccs3)ccc1/N=C\2.
What is the InChIKey of 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol?
The InChIKey is OOKAZEISHSTPDA-FEIICFFISA-N. The full InChI is InChI=1S/C64H40N4O4S2/c69-61-43-27-37-11-1-5-15-47(37)57(61)58-48-16-6-2-12-38(48)28-44(62(58)70)34-66-52-24-22-42(56-20-10-26-74-56)32-54(52)68-36-46-30-40-14-4-8-18-50(40)60(64(46)72)59-49-17-7-3-13-39(49)29-45(63(59)71)35-67-53-31-41(55-19-9-25-73-55)21-23-51(53)65-33-43/h1-36,69-72H/b65-33-,66-34+,67-35-,68-36+.
What are the key properties of 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol?
15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol has a molecular weight of 993.18 g/mol, XLogP of 17.23, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15,44-dithiophen-2-yl-12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,11,13(18),14,16,19,21,23,25,27,29(59),30(58),31,33,35,37,39,41(46),42,44,47,49,51,53,55-triacontaene-57,58,59,60-tetrol is sourced from PubChem (CID 122227626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).