11-(4-phenylphenyl)-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

C48H29N3 — CID 144868467

About 11-(4-phenylphenyl)-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-(4-phenylphenyl)-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 144868467) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 11-(4-phenylphenyl)-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-(4-phenylphenyl)-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: 144868467
• Molecular Formula: C48H29N3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.24
• IUPAC Name: 11-(4-phenylphenyl)-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: c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)n3c4ccccc4c4cccc(c6cccc7c8ccccc8n5c76)c43)cc2)cc1
• InChI: InChI=1S/C48H29N3/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)49-41-21-7-6-16-35(41)40-28-45-46(29-44(40)49)51-43-23-9-5-15-34(43)37-18-11-20-39(48(37)51)38-19-10-17-36-33-14-4-8-22-42(33)50(45)47(36)38/h1-29H
• InChIKey: YRNVILGWCLRZPT-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 13.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-(4-phenylphenyl)-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-(4-phenylphenyl)-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 144868467) is 11-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-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 c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)n3c4ccccc4c4cccc(c6cccc7c8ccccc8n5c76)c43)cc2)cc1.

What is the InChIKey of 11-(4-phenylphenyl)-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 YRNVILGWCLRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)49-41-21-7-6-16-35(41)40-28-45-46(29-44(40)49)51-43-23-9-5-15-34(43)37-18-11-20-39(48(37)51)38-19-10-17-36-33-14-4-8-22-42(33)50(45)47(36)38/h1-29H.

What are the key properties of 11-(4-phenylphenyl)-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-(4-phenylphenyl)-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 647.78 g/mol, XLogP of 12.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-phenylphenyl)-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 144868467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).