4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione

C28H18N8O2 — CID 58427906

IUPAC4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione
SMILESO=C1CC2C=CC1C1=C2c2nc1nc1ccc(nc3nc(nc4ccc(n2)[nH]4)C2=C3C3C=CC2C(=O)C3)[nH]1
InChIInChI=1S/C28H18N8O2/c37-15-9-11-1-3-13(15)23-21(11)25-31-17-5-7-20(29-17)34-28-24-14-4-2-12(10-16(14)38)22(24)26(36-28)32-18-6-8-19(30-18)33-27(23)35-25/h1-8,11-14H,9-10H2,(H2,29,30,31,32,33,34,35,36)
InChIKeyLXDWBEBRWDIGHV-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.27
Rot. Bonds

About 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione

4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione (PubChem CID 58427906) has the molecular formula C28H18N8O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione.

Molecular Properties

Compound Name4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione
PubChem CID58427906
Molecular FormulaC28H18N8O2
Molecular Weight498.51 g/mol
Exact Mass498.16
IUPAC Name4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione
SMILESO=C1CC2C=CC1C1=C2c2nc1nc1ccc(nc3nc(nc4ccc(n2)[nH]4)C2=C3C3C=CC2C(=O)C3)[nH]1
InChIInChI=1S/C28H18N8O2/c37-15-9-11-1-3-13(15)23-21(11)25-31-17-5-7-20(29-17)34-28-24-14-4-2-12(10-16(14)38)22(24)26(36-28)32-18-6-8-19(30-18)33-27(23)35-25/h1-8,11-14H,9-10H2,(H2,29,30,31,32,33,34,35,36)
InChIKeyLXDWBEBRWDIGHV-UHFFFAOYSA-N
XLogP3.27
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione?
The IUPAC name of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione (CID 58427906) is 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione.
What is the SMILES notation for 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione?
The canonical SMILES for 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione is O=C1CC2C=CC1C1=C2c2nc1nc1ccc(nc3nc(nc4ccc(n2)[nH]4)C2=C3C3C=CC2C(=O)C3)[nH]1.
What is the InChIKey of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione?
The InChIKey is LXDWBEBRWDIGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N8O2/c37-15-9-11-1-3-13(15)23-21(11)25-31-17-5-7-20(29-17)34-28-24-14-4-2-12(10-16(14)38)22(24)26(36-28)32-18-6-8-19(30-18)33-27(23)35-25/h1-8,11-14H,9-10H2,(H2,29,30,31,32,33,34,35,36).
What are the key properties of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione?
4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione has a molecular weight of 498.51 g/mol, XLogP of 3.27, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,27-dione is sourced from PubChem (CID 58427906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).