2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene

C38H22N8 — CID 177490392

About 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene

2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene (PubChem CID 177490392) has the molecular formula C38H22N8 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene.

Molecular Properties

• Compound Name: 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene
• PubChem CID: 177490392
• Molecular Formula: C38H22N8
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene
• SMILES: c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C38H22N8/c1-3-13-23-21(11-1)22-12-2-4-14-24(22)32-39-31(23)40-33-25-15-5-7-17-27(25)35(42-33)44-37-29-19-9-10-20-30(29)38(46-37)45-36-28-18-8-6-16-26(28)34(41-32)43-36/h1-20H,(H2,39,40,41,42,43,44,45,46)
• InChIKey: MVPAXRZIFUIZKB-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene?

The IUPAC name of 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene (CID 177490392) is 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene.

What is the SMILES notation for 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene?

The canonical SMILES for 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene is c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-c1ccccc1-3)c1ccccc21.

What is the InChIKey of 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene?

The InChIKey is MVPAXRZIFUIZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N8/c1-3-13-23-21(11-1)22-12-2-4-14-24(22)32-39-31(23)40-33-25-15-5-7-17-27(25)35(42-33)44-37-29-19-9-10-20-30(29)38(46-37)45-36-28-18-8-6-16-26(28)34(41-32)43-36/h1-20H,(H2,39,40,41,42,43,44,45,46).

What are the key properties of 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene?

2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene has a molecular weight of 590.65 g/mol, XLogP of 8.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene is sourced from PubChem (CID 177490392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).