(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene

C23H14F6N4S2 — CID 139175590

About (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene

(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene (PubChem CID 139175590) has the molecular formula C23H14F6N4S2 and a molecular weight of 524.52 g/mol. Its IUPAC name is (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene.

Molecular Properties

• Compound Name: (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene
• PubChem CID: 139175590
• Molecular Formula: C23H14F6N4S2
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.06
• IUPAC Name: (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene
• SMILES: C[C@@]12SC(c3ccccn3)=NC1=C1C(=C3N=C(c4ccccn4)S[C@]32C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C23H14F6N4S2/c1-19-15(32-17(34-19)11-7-3-5-9-30-11)13-14(22(26,27)23(28,29)21(13,24)25)16-20(19,2)35-18(33-16)12-8-4-6-10-31-12/h3-10H,1-2H3/t19-,20-/m1/s1
• InChIKey: RYUATGQDOZCCBA-WOJBJXKFSA-N
• XLogP: 6.12
• TPSA: 50.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

The IUPAC name of (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene (CID 139175590) is (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene.

What is the SMILES notation for (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

The canonical SMILES for (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene is C[C@@]12SC(c3ccccn3)=NC1=C1C(=C3N=C(c4ccccn4)S[C@]32C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

The InChIKey is RYUATGQDOZCCBA-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H14F6N4S2/c1-19-15(32-17(34-19)11-7-3-5-9-30-11)13-14(22(26,27)23(28,29)21(13,24)25)16-20(19,2)35-18(33-16)12-8-4-6-10-31-12/h3-10H,1-2H3/t19-,20-/m1/s1.

What are the key properties of (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene has a molecular weight of 524.52 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene is sourced from PubChem (CID 139175590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).