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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol

C56H44N4O4 — CID 132570937

IUPAC12,19,40,47-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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol
SMILESOc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)CNc1ccccc1NCc1cc3ccccc3c(c1O)-c1c(O)c(cc3ccccc13)CNc1ccccc1NC2
InChIInChI=1S/C56H44N4O4/c61-53-37-25-33-13-1-5-17-41(33)49(53)50-42-18-6-2-14-34(42)26-38(54(50)62)30-58-47-23-11-12-24-48(47)60-32-40-28-36-16-4-8-20-44(36)52(56(40)64)51-43-19-7-3-15-35(43)27-39(55(51)63)31-59-46-22-10-9-21-45(46)57-29-37/h1-28,57-64H,29-32H2
InChIKeyQMRLBAAAKIMDBO-UHFFFAOYSA-N
MW836.99 g/mol
LogP13.22
Rot. Bonds

About 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol

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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol (PubChem CID 132570937) has the molecular formula C56H44N4O4 and a molecular weight of 836.99 g/mol. Its IUPAC name is 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol.

Molecular Properties

Compound Name12,19,40,47-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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol
PubChem CID132570937
Molecular FormulaC56H44N4O4
Molecular Weight836.99 g/mol
Exact Mass836.34
IUPAC Name12,19,40,47-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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol
SMILESOc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)CNc1ccccc1NCc1cc3ccccc3c(c1O)-c1c(O)c(cc3ccccc13)CNc1ccccc1NC2
InChIInChI=1S/C56H44N4O4/c61-53-37-25-33-13-1-5-17-41(33)49(53)50-42-18-6-2-14-34(42)26-38(54(50)62)30-58-47-23-11-12-24-48(47)60-32-40-28-36-16-4-8-20-44(36)52(56(40)64)51-43-19-7-3-15-35(43)27-39(55(51)63)31-59-46-22-10-9-21-45(46)57-29-37/h1-28,57-64H,29-32H2
InChIKeyQMRLBAAAKIMDBO-UHFFFAOYSA-N
XLogP13.22
TPSA129.04 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 513.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-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[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol?
The IUPAC name of 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol (CID 132570937) is 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol.
What is the SMILES notation for 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol?
The canonical SMILES for 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol is Oc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)CNc1ccccc1NCc1cc3ccccc3c(c1O)-c1c(O)c(cc3ccccc13)CNc1ccccc1NC2.
What is the InChIKey of 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol?
The InChIKey is QMRLBAAAKIMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4O4/c61-53-37-25-33-13-1-5-17-41(33)49(53)50-42-18-6-2-14-34(42)26-38(54(50)62)30-58-47-23-11-12-24-48(47)60-32-40-28-36-16-4-8-20-44(36)52(56(40)64)51-43-19-7-3-15-35(43)27-39(55(51)63)31-59-46-22-10-9-21-45(46)57-29-37/h1-28,57-64H,29-32H2.
What are the key properties of 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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol?
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),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol has a molecular weight of 836.99 g/mol, XLogP of 13.22, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,19,40,47-tetrazaundecacyclo[47.7.1.12,10.121,29.130,38.03,8.013,18.023,28.031,36.041,46.051,56]hexaconta-1(57),2(60),3,5,7,9,13,15,17,21,23,25,27,29(59),30(58),31,33,35,37,41,43,45,49,51,53,55-hexacosaene-57,58,59,60-tetrol is sourced from PubChem (CID 132570937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).