1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione

C39H18N4O3 — CID 166768796

About 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione

1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione (PubChem CID 166768796) has the molecular formula C39H18N4O3 and a molecular weight of 590.60 g/mol. Its IUPAC name is 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione.

Molecular Properties

• Compound Name: 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione
• PubChem CID: 166768796
• Molecular Formula: C39H18N4O3
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.14
• IUPAC Name: 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione
• SMILES: O=c1c2ccccc2c2ccc3c4c2n1c1ccc2c5ccccc5c(=O)n5c6ccc7c8ccccc8c(=O)n3c7c6n4c1c25
• InChI: InChI=1S/C39H18N4O3/c44-37-25-10-4-1-7-19(25)22-13-16-28-34-31(22)40(37)29-17-14-23-20-8-3-6-12-27(20)39(46)42-30-18-15-24-21-9-2-5-11-26(21)38(45)41(28)33(24)36(30)43(34)35(29)32(23)42/h1-18H
• InChIKey: DVLMAGIDPBIAGN-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 68.85 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione?

The IUPAC name of 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione (CID 166768796) is 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione.

What is the SMILES notation for 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione?

The canonical SMILES for 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione is O=c1c2ccccc2c2ccc3c4c2n1c1ccc2c5ccccc5c(=O)n5c6ccc7c8ccccc8c(=O)n3c7c6n4c1c25.

What is the InChIKey of 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione?

The InChIKey is DVLMAGIDPBIAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18N4O3/c44-37-25-10-4-1-7-19(25)22-13-16-28-34-31(22)40(37)29-17-14-23-20-8-3-6-12-27(20)39(46)42-30-18-15-24-21-9-2-5-11-26(21)38(45)41(28)33(24)36(30)43(34)35(29)32(23)42/h1-18H.

What are the key properties of 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione?

1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione has a molecular weight of 590.60 g/mol, XLogP of 7.16, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione is sourced from PubChem (CID 166768796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).