1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene

C36H22N4 — CID 122697456

About 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene

1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene (PubChem CID 122697456) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene.

Molecular Properties

• Compound Name: 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene
• PubChem CID: 122697456
• Molecular Formula: C36H22N4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene
• SMILES: C1=CC2=Nc3c(c4cc5ccccc5cc4n4c5ccccc5c5ccc6c7ccccc7n3c6c54)NC2C=C1
• InChI: InChI=1S/C36H22N4/c1-2-10-22-20-32-27(19-21(22)9-1)33-36(38-29-14-6-5-13-28(29)37-33)40-31-16-8-4-12-24(31)26-18-17-25-23-11-3-7-15-30(23)39(32)34(25)35(26)40/h1-20,28,37H
• InChIKey: CWXZINYMTIVHQG-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 33.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene?

The IUPAC name of 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene (CID 122697456) is 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene.

What is the SMILES notation for 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene?

The canonical SMILES for 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene is C1=CC2=Nc3c(c4cc5ccccc5cc4n4c5ccccc5c5ccc6c7ccccc7n3c6c54)NC2C=C1.

What is the InChIKey of 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene?

The InChIKey is CWXZINYMTIVHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-2-10-22-20-32-27(19-21(22)9-1)33-36(38-29-14-6-5-13-28(29)37-33)40-31-16-8-4-12-24(31)26-18-17-25-23-11-3-7-15-30(23)39(32)34(25)35(26)40/h1-20,28,37H.

What are the key properties of 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene?

1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene has a molecular weight of 510.60 g/mol, XLogP of 8.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,10,22-tetrazadecacyclo[20.16.2.02,11.04,9.012,21.014,19.023,28.029,40.032,39.033,38]tetraconta-2(11),3,5,7,12,14,16,18,20,23,25,27,29(40),30,32(39),33,35,37-octadecaene is sourced from PubChem (CID 122697456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).