18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene

C27H14N2S2 — CID 163438246

About 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene

18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene (PubChem CID 163438246) has the molecular formula C27H14N2S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
• PubChem CID: 163438246
• Molecular Formula: C27H14N2S2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.06
• IUPAC Name: 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
• SMILES: c1ccc2c(c1)sc1c2ccc2sc3ccc4c(c5ccccc5c5nccn45)c3c21
• InChI: InChI=1S/C27H14N2S2/c1-2-7-18-16(6-1)23-19(29-14-13-28-27(18)29)10-12-21-24(23)25-22(30-21)11-9-17-15-5-3-4-8-20(15)31-26(17)25/h1-14H
• InChIKey: PACWUPUJCRISCC-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 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene?

The IUPAC name of 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene (CID 163438246) is 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene.

What is the SMILES notation for 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene?

The canonical SMILES for 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene is c1ccc2c(c1)sc1c2ccc2sc3ccc4c(c5ccccc5c5nccn45)c3c21.

What is the InChIKey of 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene?

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

What are the key properties of 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene?

18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-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 18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene is sourced from PubChem (CID 163438246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).