5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C60H74N8 — CID 137286274

About 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 137286274) has the molecular formula C60H74N8 and a molecular weight of 907.31 g/mol. Its IUPAC name is 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 137286274
• Molecular Formula: C60H74N8
• Molecular Weight: 907.31 g/mol
• Exact Mass: 906.60
• IUPAC Name: 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(CCCCCCC)c41)-c1c(CCCCCCC)cccc1-3)c1c(CCCCCCC)cccc21
• InChI: InChI=1S/C60H74N8/c1-5-9-13-17-21-29-41-33-25-37-45-49(41)57-62-53(45)61-54-46-38-26-34-42(30-22-18-14-10-6-2)50(46)58(63-54)65-56-48-40-28-36-44(32-24-20-16-12-8-4)52(48)60(67-56)68-59-51-43(31-23-19-15-11-7-3)35-27-39-47(51)55(64-57)66-59/h25-28,33-40H,5-24,29-32H2,1-4H3,(H2,61,62,63,64,65,66,67,68)
• InChIKey: YHPNVIOXEYGKEF-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.31
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 137286274) is 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(CCCCCCC)c41)-c1c(CCCCCCC)cccc1-3)c1c(CCCCCCC)cccc21.

What is the InChIKey of 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is YHPNVIOXEYGKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N8/c1-5-9-13-17-21-29-41-33-25-37-45-49(41)57-62-53(45)61-54-46-38-26-34-42(30-22-18-14-10-6-2)50(46)58(63-54)65-56-48-40-28-36-44(32-24-20-16-12-8-4)52(48)60(67-56)68-59-51-43(31-23-19-15-11-7-3)35-27-39-47(51)55(64-57)66-59/h25-28,33-40H,5-24,29-32H2,1-4H3,(H2,61,62,63,64,65,66,67,68).

What are the key properties of 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 907.31 g/mol, XLogP of 16.92, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 137286274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).