3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione

C32H20N4O2 — CID 20762340

About 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione

3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione (PubChem CID 20762340) has the molecular formula C32H20N4O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione.

Molecular Properties

• Compound Name: 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione
• PubChem CID: 20762340
• Molecular Formula: C32H20N4O2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.16
• IUPAC Name: 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione
• SMILES: O=c1c2ccc3c4c(ccc(c24)c2nc4cc5c(cc4n12)CCC5)c(=O)n1c2cc4c(cc2nc31)CCC4
• InChI: InChI=1S/C32H20N4O2/c37-31-21-9-8-20-28-22(32(38)36-26-14-18-6-2-4-16(18)12-24(26)34-30(20)36)10-7-19(27(21)28)29-33-23-11-15-3-1-5-17(15)13-25(23)35(29)31/h7-14H,1-6H2
• InChIKey: KFZYXLBZNWOFTE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione?

The IUPAC name of 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione (CID 20762340) is 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione.

What is the SMILES notation for 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione?

The canonical SMILES for 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione is O=c1c2ccc3c4c(ccc(c24)c2nc4cc5c(cc4n12)CCC5)c(=O)n1c2cc4c(cc2nc31)CCC4.

What is the InChIKey of 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione?

The InChIKey is KFZYXLBZNWOFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O2/c37-31-21-9-8-20-28-22(32(38)36-26-14-18-6-2-4-16(18)12-24(26)34-30(20)36)10-7-19(27(21)28)29-33-23-11-15-3-1-5-17(15)13-25(23)35(29)31/h7-14H,1-6H2.

What are the key properties of 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione?

3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione has a molecular weight of 492.54 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione is sourced from PubChem (CID 20762340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).