(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C36H38BClF6N8O2 — CID 158406611

About (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 158406611) has the molecular formula C36H38BClF6N8O2 and a molecular weight of 775.01 g/mol. Its IUPAC name is (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 158406611
• Molecular Formula: C36H38BClF6N8O2
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.28
• IUPAC Name: (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: CC1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C.Clc1ccc2c(n1)N[C@H]1CCN2C1.FC(F)(F)c1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1
• InChI: InChI=1S/C15H13F3N4.C12H15BF3NO2.C9H10ClN3/c16-15(17,18)13-7-9(3-5-19-13)11-1-2-12-14(21-11)20-10-4-6-22(12)8-10;1-10(2)11(3,4)19-13(18-10)8-5-6-17-9(7-8)12(14,15)16;10-8-2-1-7-9(12-8)11-6-3-4-13(7)5-6/h1-3,5,7,10H,4,6,8H2,(H,20,21);5-7H,1-4H3;1-2,6H,3-5H2,(H,11,12)/t10-;;6-/m0.0/s1
• InChIKey: GYTXVQXSNDKIEK-BUWIQTGGSA-N
• XLogP: 7.31
• TPSA: 100.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 158406611) is (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is CC1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C.Clc1ccc2c(n1)N[C@H]1CCN2C1.FC(F)(F)c1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.

What is the InChIKey of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is GYTXVQXSNDKIEK-BUWIQTGGSA-N. The full InChI is InChI=1S/C15H13F3N4.C12H15BF3NO2.C9H10ClN3/c16-15(17,18)13-7-9(3-5-19-13)11-1-2-12-14(21-11)20-10-4-6-22(12)8-10;1-10(2)11(3,4)19-13(18-10)8-5-6-17-9(7-8)12(14,15)16;10-8-2-1-7-9(12-8)11-6-3-4-13(7)5-6/h1-3,5,7,10H,4,6,8H2,(H,20,21);5-7H,1-4H3;1-2,6H,3-5H2,(H,11,12)/t10-;;6-/m0.0/s1.

What are the key properties of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 775.01 g/mol, XLogP of 7.31, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 158406611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).