14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene

C52H24N6S4 — CID 166994492

About 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene

14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene (PubChem CID 166994492) has the molecular formula C52H24N6S4 and a molecular weight of 861.07 g/mol. Its IUPAC name is 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene.

Molecular Properties

• Compound Name: 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene
• PubChem CID: 166994492
• Molecular Formula: C52H24N6S4
• Molecular Weight: 861.07 g/mol
• Exact Mass: 860.09
• IUPAC Name: 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene
• SMILES: c1ccc2c(c1)sc1c3c4cc(-c5cn6c(n5)c5ccncc5c5c7c8ccccc8sc7c7sc8ccccc8c7c56)ccc4sc3c3c(c4cnccc4c4nccn43)c21
• InChI: InChI=1S/C52H24N6S4/c1-4-10-35-28(7-1)41-40-32-22-53-17-15-26(32)51-55-19-20-57(51)46(40)48-44(47(41)59-35)31-21-25(13-14-38(31)60-48)34-24-58-45-39(33-23-54-18-16-27(33)52(58)56-34)42-29-8-2-5-11-36(29)61-49(42)50-43(45)30-9-3-6-12-37(30)62-50/h1-24H
• InChIKey: SZFUANNSWQOUHT-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 60.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.07
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene?

The IUPAC name of 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene (CID 166994492) is 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene.

What is the SMILES notation for 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene?

The canonical SMILES for 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene is c1ccc2c(c1)sc1c3c4cc(-c5cn6c(n5)c5ccncc5c5c7c8ccccc8sc7c7sc8ccccc8c7c56)ccc4sc3c3c(c4cnccc4c4nccn43)c21.

What is the InChIKey of 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene?

The InChIKey is SZFUANNSWQOUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H24N6S4/c1-4-10-35-28(7-1)41-40-32-22-53-17-15-26(32)51-55-19-20-57(51)46(40)48-44(47(41)59-35)31-21-25(13-14-38(31)60-48)34-24-58-45-39(33-23-54-18-16-27(33)52(58)56-34)42-29-8-2-5-11-36(29)61-49(42)50-43(45)30-9-3-6-12-37(30)62-50/h1-24H.

What are the key properties of 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene?

14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene has a molecular weight of 861.07 g/mol, XLogP of 15.52, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene is sourced from PubChem (CID 166994492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).