18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene

C27H14N2S2 — CID 163648136

About 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene

18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene (PubChem CID 163648136) has the molecular formula C27H14N2S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene.

Molecular Properties

• Compound Name: 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene
• PubChem CID: 163648136
• Molecular Formula: C27H14N2S2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.06
• IUPAC Name: 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene
• SMILES: c1ccc2c(c1)sc1cc3c(cc12)sc1ccc2c4ccccc4c4nccn4c2c13
• InChI: InChI=1S/C27H14N2S2/c1-2-7-18-15(5-1)17-9-10-22-25(26(17)29-12-11-28-27(18)29)20-14-23-19(13-24(20)31-22)16-6-3-4-8-21(16)30-23/h1-14H
• InChIKey: IXSFMKGRCLRCAS-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 17.30 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene?

The IUPAC name of 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene (CID 163648136) is 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene.

What is the SMILES notation for 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene?

The canonical SMILES for 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene is c1ccc2c(c1)sc1cc3c(cc12)sc1ccc2c4ccccc4c4nccn4c2c13.

What is the InChIKey of 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene?

The InChIKey is IXSFMKGRCLRCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N2S2/c1-2-7-18-15(5-1)17-9-10-22-25(26(17)29-12-11-28-27(18)29)20-14-23-19(13-24(20)31-22)16-6-3-4-8-21(16)30-23/h1-14H.

What are the key properties of 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene?

18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene has a molecular weight of 430.56 g/mol, XLogP of 8.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene is sourced from PubChem (CID 163648136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).