5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione

C36H21NO4 — CID 169078196

About 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione

5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione (PubChem CID 169078196) has the molecular formula C36H21NO4 and a molecular weight of 531.57 g/mol. Its IUPAC name is 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione.

Molecular Properties

• Compound Name: 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione
• PubChem CID: 169078196
• Molecular Formula: C36H21NO4
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.15
• IUPAC Name: 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione
• SMILES: CC(C)(C)c1cc2c(=O)c3cc4c5ccccc5oc4c4c(=O)c5c6oc7ccccc7c6cc6c(c1)c2n(c34)c65
• InChI: InChI=1S/C36H21NO4/c1-36(2,3)16-12-19-20-14-21-17-8-4-6-10-25(17)40-34(21)27-30(20)37-29(19)23(13-16)32(38)24-15-22-18-9-5-7-11-26(18)41-35(22)28(31(24)37)33(27)39/h4-15H,1-3H3
• InChIKey: BQMLPLHZXXWCSG-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 64.83 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione?

The IUPAC name of 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione (CID 169078196) is 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione.

What is the SMILES notation for 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione?

The canonical SMILES for 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione is CC(C)(C)c1cc2c(=O)c3cc4c5ccccc5oc4c4c(=O)c5c6oc7ccccc7c6cc6c(c1)c2n(c34)c65.

What is the InChIKey of 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione?

The InChIKey is BQMLPLHZXXWCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NO4/c1-36(2,3)16-12-19-20-14-21-17-8-4-6-10-25(17)40-34(21)27-30(20)37-29(19)23(13-16)32(38)24-15-22-18-9-5-7-11-26(18)41-35(22)28(31(24)37)33(27)39/h4-15H,1-3H3.

What are the key properties of 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione?

5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione has a molecular weight of 531.57 g/mol, XLogP of 8.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione is sourced from PubChem (CID 169078196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).