9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene

C31H12F6N2S4 — CID 59221842

About 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene

9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene (PubChem CID 59221842) has the molecular formula C31H12F6N2S4 and a molecular weight of 654.71 g/mol. Its IUPAC name is 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene.

Molecular Properties

• Compound Name: 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene
• PubChem CID: 59221842
• Molecular Formula: C31H12F6N2S4
• Molecular Weight: 654.71 g/mol
• Exact Mass: 653.98
• IUPAC Name: 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene
• SMILES: FC(F)(F)C(c1cc2c3sccc3n3c4ccsc4c(c1)c23)(c1cc2c3sccc3n3c4ccsc4c(c1)c23)C(F)(F)F
• InChI: InChI=1S/C31H12F6N2S4/c32-30(33,34)29(31(35,36)37,13-9-15-23-16(10-13)26-20(2-6-41-26)38(23)19-1-5-40-25(15)19)14-11-17-24-18(12-14)28-22(4-8-43-28)39(24)21-3-7-42-27(17)21/h1-12H
• InChIKey: GTPZBYUPIVGUHS-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 8.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene?

The IUPAC name of 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene (CID 59221842) is 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene.

What is the SMILES notation for 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene?

The canonical SMILES for 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene is FC(F)(F)C(c1cc2c3sccc3n3c4ccsc4c(c1)c23)(c1cc2c3sccc3n3c4ccsc4c(c1)c23)C(F)(F)F.

What is the InChIKey of 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene?

The InChIKey is GTPZBYUPIVGUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H12F6N2S4/c32-30(33,34)29(31(35,36)37,13-9-15-23-16(10-13)26-20(2-6-41-26)38(23)19-1-5-40-25(15)19)14-11-17-24-18(12-14)28-22(4-8-43-28)39(24)21-3-7-42-27(17)21/h1-12H.

What are the key properties of 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene?

9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene has a molecular weight of 654.71 g/mol, XLogP of 11.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaen-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,13-dithia-1-azapentacyclo[9.5.1.02,6.07,17.012,16]heptadeca-2(6),3,7,9,11(17),12(16),14-heptaene is sourced from PubChem (CID 59221842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).