3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone

C47H35N5O4 — CID 161455029

IUPAC3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
SMILESO=C1CCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc(n2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc1n2
InChIInChI=1S/C47H35N5O4/c53-44-24-23-36-28-11-1-3-13-30(28)37(31-14-4-2-12-29(31)36)25-49-46(55)42-21-10-22-43(52-42)47(56)50-27-39-34-17-7-5-15-32(34)38(33-16-6-8-18-35(33)39)26-48-45(54)41-20-9-19-40(44)51-41/h1-22H,23-27H2,(H,48,54)(H,49,55)(H,50,56)
InChIKeyILDIGXHCZCIEBQ-UHFFFAOYSA-N
MW733.83 g/mol
LogP8.01
Rot. Bonds

About 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone

3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone (PubChem CID 161455029) has the molecular formula C47H35N5O4 and a molecular weight of 733.83 g/mol. Its IUPAC name is 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone.

Molecular Properties

Compound Name3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
PubChem CID161455029
Molecular FormulaC47H35N5O4
Molecular Weight733.83 g/mol
Exact Mass733.27
IUPAC Name3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
SMILESO=C1CCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc(n2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc1n2
InChIInChI=1S/C47H35N5O4/c53-44-24-23-36-28-11-1-3-13-30(28)37(31-14-4-2-12-29(31)36)25-49-46(55)42-21-10-22-43(52-42)47(56)50-27-39-34-17-7-5-15-32(34)38(33-16-6-8-18-35(33)39)26-48-45(54)41-20-9-19-40(44)51-41/h1-22H,23-27H2,(H,48,54)(H,49,55)(H,50,56)
InChIKeyILDIGXHCZCIEBQ-UHFFFAOYSA-N
XLogP8.01
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone with MolForge

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Related Compounds

3,11,22,30,45-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 89016813
15-methyl-3,11,22,30,45,52-hexazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13,15,17,19,24,26,28(45),32,34,36,39,41,43,46,48,50-icosaene-4,10,23,29-tetrone
CID 89016818
3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
CID 102364029
(14R,15S,34R)-14,15,29,30,31,32,34,35-octamethyl-3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 59538901
(5E,7E,20E,22E)-5,8,20,23-tetramethyl-3,10,18,25,31,32-hexazatricyclo[25.3.1.112,16]dotriaconta-1(31),5,7,12(32),13,15,20,22,27,29-decaene-2,11,17,26-tetrone
CID 172506847
3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
CID 58272049
copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 139245973
3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 58271989
3,7,11,18,26,33-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 160779213
7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 46897887
7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
CID 101488986
(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione
CID 102236242

Frequently Asked Questions

What is the IUPAC name of 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
The IUPAC name of 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone (CID 161455029) is 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone.
What is the SMILES notation for 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
The canonical SMILES for 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone is O=C1CCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc(n2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc1n2.
What is the InChIKey of 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
The InChIKey is ILDIGXHCZCIEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N5O4/c53-44-24-23-36-28-11-1-3-13-30(28)37(31-14-4-2-12-29(31)36)25-49-46(55)42-21-10-22-43(52-42)47(56)50-27-39-34-17-7-5-15-32(34)38(33-16-6-8-18-35(33)39)26-48-45(54)41-20-9-19-40(44)51-41/h1-22H,23-27H2,(H,48,54)(H,49,55)(H,50,56).
What are the key properties of 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone has a molecular weight of 733.83 g/mol, XLogP of 8.01, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone is sourced from PubChem (CID 161455029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).