21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene

C104H52N12S8 — CID 163657921

About 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene

21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene (PubChem CID 163657921) has the molecular formula C104H52N12S8 and a molecular weight of 1726.18 g/mol. Its IUPAC name is 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene
• PubChem CID: 163657921
• Molecular Formula: C104H52N12S8
• Molecular Weight: 1726.18 g/mol
• Exact Mass: 1724.22
• IUPAC Name: 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene
• SMILES: c1ccc2c(c1)sc1c2ccc2c3ccc4c5ccncc5c5nccn5c4c3sc21.c1ccc2c(c1)sc1cc3c(cc12)sc1c3ccc2c3ccncc3c3nccn3c21.c1ccc2c(c1)sc1cc3sc4c(ccc5c6ccncc6c6nccn6c54)c3cc12.c1ccc2c(c1)sc1ccc3c4ccc5c6ccncc6c6nccn6c5c4sc3c12
• InChI: InChI=1S/4C26H13N3S2/c1-2-4-21-15(3-1)18-11-23-19(12-22(18)30-21)17-6-5-16-14-7-8-27-13-20(14)26-28-9-10-29(26)24(16)25(17)31-23;1-2-4-21-15(3-1)18-11-19-17-6-5-16-14-7-8-27-13-20(14)26-28-9-10-29(26)24(16)25(17)31-23(19)12-22(18)30-21;1-2-4-20-18(3-1)22-21(30-20)8-7-16-17-6-5-15-14-9-10-27-13-19(14)26-28-11-12-29(26)23(15)25(17)31-24(16)22;1-2-4-21-15(3-1)17-7-8-19-18-6-5-16-14-9-10-27-13-20(14)26-28-11-12-29(26)22(16)23(18)31-25(19)24(17)30-21/h4*1-13H
• InChIKey: IRVYGMNAEMJMGD-UHFFFAOYSA-N
• XLogP: 31.09
• TPSA: 120.76 Ų
• H-Bond Acceptors: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.18
LogP ≤ 5	31.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The IUPAC name of 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene (CID 163657921) is 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene.

What is the SMILES notation for 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The canonical SMILES for 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene is c1ccc2c(c1)sc1c2ccc2c3ccc4c5ccncc5c5nccn5c4c3sc21.c1ccc2c(c1)sc1cc3c(cc12)sc1c3ccc2c3ccncc3c3nccn3c21.c1ccc2c(c1)sc1cc3sc4c(ccc5c6ccncc6c6nccn6c54)c3cc12.c1ccc2c(c1)sc1ccc3c4ccc5c6ccncc6c6nccn6c5c4sc3c12.

What is the InChIKey of 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The InChIKey is IRVYGMNAEMJMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H13N3S2/c1-2-4-21-15(3-1)18-11-23-19(12-22(18)30-21)17-6-5-16-14-7-8-27-13-20(14)26-28-9-10-29(26)24(16)25(17)31-23;1-2-4-21-15(3-1)18-11-19-17-6-5-16-14-7-8-27-13-20(14)26-28-9-10-29(26)24(16)25(17)31-23(19)12-22(18)30-21;1-2-4-20-18(3-1)22-21(30-20)8-7-16-17-6-5-15-14-9-10-27-13-19(14)26-28-11-12-29(26)23(15)25(17)31-24(16)22;1-2-4-21-15(3-1)17-7-8-19-18-6-5-16-14-9-10-27-13-20(14)26-28-11-12-29(26)22(16)23(18)31-25(19)24(17)30-21/h4*1-13H.

What are the key properties of 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene has a molecular weight of 1726.18 g/mol, XLogP of 31.09, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 21,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 163657921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).