21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene

C26H13N3S2 — CID 163606000

About 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene

21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene (PubChem CID 163606000) has the molecular formula C26H13N3S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene
• PubChem CID: 163606000
• Molecular Formula: C26H13N3S2
• Molecular Weight: 431.55 g/mol
• Exact Mass: 431.06
• IUPAC Name: 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene
• SMILES: c1ccc2c(c1)sc1cc3c(cc12)sc1c3ccc2c1c1ncccc1c1nccn21
• InChI: InChI=1S/C26H13N3S2/c1-2-6-20-14(4-1)17-12-22-18(13-21(17)30-20)15-7-8-19-23(25(15)31-22)24-16(5-3-9-27-24)26-28-10-11-29(19)26/h1-13H
• InChIKey: LRVRMTMDDORZTI-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 30.19 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.55
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene?

The IUPAC name of 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene (CID 163606000) is 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene.

What is the SMILES notation for 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene?

The canonical SMILES for 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene is c1ccc2c(c1)sc1cc3c(cc12)sc1c3ccc2c1c1ncccc1c1nccn21.

What is the InChIKey of 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene?

The InChIKey is LRVRMTMDDORZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3S2/c1-2-6-20-14(4-1)17-12-22-18(13-21(17)30-20)15-7-8-19-23(25(15)31-22)24-16(5-3-9-27-24)26-28-10-11-29(19)26/h1-13H.

What are the key properties of 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene?

21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene has a molecular weight of 431.55 g/mol, XLogP of 7.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene is sourced from PubChem (CID 163606000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).