12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol

C56H36N4O4 — CID 177419847

IUPAC12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol
SMILESOc1c2cc3ccccc3c1/C=N\c1ccccc1/N=C/c1c(O)c(cc3ccccc13)-c1cc3ccccc3c(c1O)/C=N\c1ccccc1/N=C/c1c(O)c-2cc2ccccc12
InChIInChI=1S/C56H36N4O4/c61-53-41-25-33-13-1-5-17-37(33)45(53)29-57-49-21-9-10-22-50(49)59-31-47-39-19-7-3-15-35(39)27-43(55(47)63)44-28-36-16-4-8-20-40(36)48(56(44)64)32-60-52-24-12-11-23-51(52)58-30-46-38-18-6-2-14-34(38)26-42(41)54(46)62/h1-32,61-64H/b57-29-,58-30+,59-31+,60-32-
InChIKeyLYEKTLQVLLYDFV-BYULRTMUSA-N
MW828.93 g/mol
LogP13.77
Rot. Bonds

About 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol

12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol (PubChem CID 177419847) has the molecular formula C56H36N4O4 and a molecular weight of 828.93 g/mol. Its IUPAC name is 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol.

Molecular Properties

Compound Name12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol
PubChem CID177419847
Molecular FormulaC56H36N4O4
Molecular Weight828.93 g/mol
Exact Mass828.27
IUPAC Name12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol
SMILESOc1c2cc3ccccc3c1/C=N\c1ccccc1/N=C/c1c(O)c(cc3ccccc13)-c1cc3ccccc3c(c1O)/C=N\c1ccccc1/N=C/c1c(O)c-2cc2ccccc12
InChIInChI=1S/C56H36N4O4/c61-53-41-25-33-13-1-5-17-37(33)45(53)29-57-49-21-9-10-22-50(49)59-31-47-39-19-7-3-15-35(39)27-43(55(47)63)44-28-36-16-4-8-20-40(36)48(56(44)64)32-60-52-24-12-11-23-51(52)58-30-46-38-18-6-2-14-34(38)26-42(41)54(46)62/h1-32,61-64H/b57-29-,58-30+,59-31+,60-32-
InChIKeyLYEKTLQVLLYDFV-BYULRTMUSA-N
XLogP13.77
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.93
LogP ≤ 513.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol?
The IUPAC name of 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol (CID 177419847) is 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol.
What is the SMILES notation for 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol?
The canonical SMILES for 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol is Oc1c2cc3ccccc3c1/C=N\c1ccccc1/N=C/c1c(O)c(cc3ccccc13)-c1cc3ccccc3c(c1O)/C=N\c1ccccc1/N=C/c1c(O)c-2cc2ccccc12.
What is the InChIKey of 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol?
The InChIKey is LYEKTLQVLLYDFV-BYULRTMUSA-N. The full InChI is InChI=1S/C56H36N4O4/c61-53-41-25-33-13-1-5-17-37(33)45(53)29-57-49-21-9-10-22-50(49)59-31-47-39-19-7-3-15-35(39)27-43(55(47)63)44-28-36-16-4-8-20-40(36)48(56(44)64)32-60-52-24-12-11-23-51(52)58-30-46-38-18-6-2-14-34(38)26-42(41)54(46)62/h1-32,61-64H/b57-29-,58-30+,59-31+,60-32-.
What are the key properties of 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol?
12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol has a molecular weight of 828.93 g/mol, XLogP of 13.77, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.04,9.013,18.022,27.032,37.041,46.050,55]hexaconta-1(56),2,4,6,8,10(60),11,13,15,17,19,21(59),22,24,26,28,30,32,34,36,38(58),39,41,43,45,47,49(57),50,52,54-triacontaene-57,58,59,60-tetrol is sourced from PubChem (CID 177419847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).