11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene

C45H26N6 — CID 118186741

About 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene

11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene (PubChem CID 118186741) has the molecular formula C45H26N6 and a molecular weight of 650.75 g/mol. Its IUPAC name is 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
• PubChem CID: 118186741
• Molecular Formula: C45H26N6
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.22
• IUPAC Name: 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
• SMILES: c1ccc2c(c1)c1cc3c(cc1n2-c1cnc(-c2ccncc2)nc1)n1c2ccccc2c2cccc(c4cccc5c6ccccc6n3c54)c21
• InChI: InChI=1S/C45H26N6/c1-5-17-38-29(9-1)32-12-7-14-34-35-15-8-13-33-30-10-2-6-18-39(30)51(44(33)35)42-24-40-36(23-41(42)50(38)43(32)34)31-11-3-4-16-37(31)49(40)28-25-47-45(48-26-28)27-19-21-46-22-20-27/h1-26H
• InChIKey: UAQRMTFFUQTBCN-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 52.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?

The IUPAC name of 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene (CID 118186741) is 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene.

What is the SMILES notation for 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?

The canonical SMILES for 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene is c1ccc2c(c1)c1cc3c(cc1n2-c1cnc(-c2ccncc2)nc1)n1c2ccccc2c2cccc(c4cccc5c6ccccc6n3c54)c21.

What is the InChIKey of 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?

The InChIKey is UAQRMTFFUQTBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N6/c1-5-17-38-29(9-1)32-12-7-14-34-35-15-8-13-33-30-10-2-6-18-39(30)51(44(33)35)42-24-40-36(23-41(42)50(38)43(32)34)31-11-3-4-16-37(31)49(40)28-25-47-45(48-26-28)27-19-21-46-22-20-27/h1-26H.

What are the key properties of 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?

11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene has a molecular weight of 650.75 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-pyridin-4-ylpyrimidin-5-yl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene is sourced from PubChem (CID 118186741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).