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

C47H35N5O4 — CID 89016813

IUPAC3,11,22,30,45-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
SMILESO=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc(n2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc1c2
InChIInChI=1S/C47H35N5O4/c53-44-28-11-9-12-29(23-28)45(54)49-25-39-32-15-3-7-19-36(32)41(37-20-8-4-16-33(37)39)27-51-47(56)43-22-10-21-42(52-43)46(55)50-26-40-34-17-5-1-13-30(34)38(24-48-44)31-14-2-6-18-35(31)40/h1-23H,24-27H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)
InChIKeyAUTRIRBATHCEIP-UHFFFAOYSA-N
MW733.83 g/mol
LogP7.73
Rot. Bonds

About 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

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 (PubChem CID 89016813) has the molecular formula C47H35N5O4 and a molecular weight of 733.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,11,22,30,45-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
PubChem CID89016813
Molecular FormulaC47H35N5O4
Molecular Weight733.83 g/mol
Exact Mass733.27
IUPAC Name3,11,22,30,45-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
SMILESO=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc(n2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc1c2
InChIInChI=1S/C47H35N5O4/c53-44-28-11-9-12-29(23-28)45(54)49-25-39-32-15-3-7-19-36(32)41(37-20-8-4-16-33(37)39)27-51-47(56)43-22-10-21-42(52-43)46(55)50-26-40-34-17-5-1-13-30(34)38(24-48-44)31-14-2-6-18-35(31)40/h1-23H,24-27H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)
InChIKeyAUTRIRBATHCEIP-UHFFFAOYSA-N
XLogP7.73
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc(n2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2cccc1c2.
What is the InChIKey of 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?
The InChIKey is AUTRIRBATHCEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N5O4/c53-44-28-11-9-12-29(23-28)45(54)49-25-39-32-15-3-7-19-36(32)41(37-20-8-4-16-33(37)39)27-51-47(56)43-22-10-21-42(52-43)46(55)50-26-40-34-17-5-1-13-30(34)38(24-48-44)31-14-2-6-18-35(31)40/h1-23H,24-27H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56).
What are the key properties of 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?
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 has a molecular weight of 733.83 g/mol, XLogP of 7.73, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89016813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).