5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene

C108H57N3O3S3 — CID 158719278

About 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene

5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene (PubChem CID 158719278) has the molecular formula C108H57N3O3S3 and a molecular weight of 1540.86 g/mol. Its IUPAC name is 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene
• PubChem CID: 158719278
• Molecular Formula: C108H57N3O3S3
• Molecular Weight: 1540.86 g/mol
• Exact Mass: 1539.36
• IUPAC Name: 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene
• SMILES: c1ccc2c(c1)c1c[nH]cc1c1c2c2c3c[nH]cc3c3ccccc3c2c2c3c[nH]cc3c3ccccc3c12.c1ccc2c(c1)c1cocc1c1c2c2c3cocc3c3ccccc3c2c2c3cocc3c3ccccc3c12.c1ccc2c(c1)c1cscc1c1c2c2c3cscc3c3ccccc3c2c2c3cscc3c3ccccc3c12
• InChI: InChI=1S/C36H21N3.C36H18O3.C36H18S3/c3*1-4-10-22-19(7-1)25-13-37-16-28(25)34-31(22)35-29-17-38-14-26(29)21-9-3-6-12-24(21)33(35)36-30-18-39-15-27(30)20-8-2-5-11-23(20)32(34)36/h1-18,37-39H;2*1-18H
• InChIKey: IJRZWIBOUYBRQD-UHFFFAOYSA-N
• XLogP: 33.14
• TPSA: 86.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1540.86
LogP ≤ 5	33.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene?

The IUPAC name of 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene (CID 158719278) is 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene.

What is the SMILES notation for 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene?

The canonical SMILES for 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene is c1ccc2c(c1)c1c[nH]cc1c1c2c2c3c[nH]cc3c3ccccc3c2c2c3c[nH]cc3c3ccccc3c12.c1ccc2c(c1)c1cocc1c1c2c2c3cocc3c3ccccc3c2c2c3cocc3c3ccccc3c12.c1ccc2c(c1)c1cscc1c1c2c2c3cscc3c3ccccc3c2c2c3cscc3c3ccccc3c12.

What is the InChIKey of 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene?

The InChIKey is IJRZWIBOUYBRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3.C36H18O3.C36H18S3/c3*1-4-10-22-19(7-1)25-13-37-16-28(25)34-31(22)35-29-17-38-14-26(29)21-9-3-6-12-24(21)33(35)36-30-18-39-15-27(30)20-8-2-5-11-23(20)32(34)36/h1-18,37-39H;2*1-18H.

What are the key properties of 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene?

5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene has a molecular weight of 1540.86 g/mol, XLogP of 33.14, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18,31-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene;5,18,31-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3,6,8,10,12,14,16,19,21,23,25,27,29,32,34,36,38-octadecaene is sourced from PubChem (CID 158719278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).