44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene

C40H20N8S2 — CID 122694698

About 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene

44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene (PubChem CID 122694698) has the molecular formula C40H20N8S2 and a molecular weight of 676.79 g/mol. Its IUPAC name is 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene.

Molecular Properties

• Compound Name: 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene
• PubChem CID: 122694698
• Molecular Formula: C40H20N8S2
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.13
• IUPAC Name: 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene
• SMILES: c1cc2ccn3c4ccc5sc6cnc(nc6c5c4)n4ccc5ccc6ccn(c7ncc8sc9ccc(cc9c8n7)n7ccc1c7c23)c6c54
• InChI: InChI=1S/C40H20N8S2/c1-2-22-10-14-46-26-6-8-30-28(18-26)34-32(50-30)20-42-40(44-34)48-16-12-24-4-3-23-11-15-47(37(23)38(24)48)39-41-19-31-33(43-39)27-17-25(5-7-29(27)49-31)45-13-9-21(1)35(45)36(22)46/h1-20H
• InChIKey: JOFKMCXJBFKRTK-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 69.20 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene?

The IUPAC name of 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene (CID 122694698) is 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene.

What is the SMILES notation for 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene?

The canonical SMILES for 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene is c1cc2ccn3c4ccc5sc6cnc(nc6c5c4)n4ccc5ccc6ccn(c7ncc8sc9ccc(cc9c8n7)n7ccc1c7c23)c6c54.

What is the InChIKey of 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene?

The InChIKey is JOFKMCXJBFKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N8S2/c1-2-22-10-14-46-26-6-8-30-28(18-26)34-32(50-30)20-42-40(44-34)48-16-12-24-4-3-23-11-15-47(37(23)38(24)48)39-41-19-31-33(43-39)27-17-25(5-7-29(27)49-31)45-13-9-21(1)35(45)36(22)46/h1-20H.

What are the key properties of 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene?

44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene has a molecular weight of 676.79 g/mol, XLogP of 10.19, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 44,49-dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene is sourced from PubChem (CID 122694698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).