4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C41H32BCl2F2IN6O6 — CID 158417305

About 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 158417305) has the molecular formula C41H32BCl2F2IN6O6 and a molecular weight of 951.36 g/mol. Its IUPAC name is 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 158417305
• Molecular Formula: C41H32BCl2F2IN6O6
• Molecular Weight: 951.36 g/mol
• Exact Mass: 950.09
• IUPAC Name: 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Fc1cnc2[nH]c3cnc(Cl)cc3c2c1I.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1
• InChI: InChI=1S/C17H9ClFN3O2.C14H19BO4.C10H4ClFIN3/c18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;11-7-1-4-6(3-14-7)16-10-8(4)9(13)5(12)2-15-10/h1-7H,(H,21,22)(H,23,24);6-9H,1-5H3;1-3H,(H,15,16)
• InChIKey: HABCEJFBDPEYQW-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 165.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.36
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 158417305) is 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Fc1cnc2[nH]c3cnc(Cl)cc3c2c1I.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1.

What is the InChIKey of 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is HABCEJFBDPEYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3O2.C14H19BO4.C10H4ClFIN3/c18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;11-7-1-4-6(3-14-7)16-10-8(4)9(13)5(12)2-15-10/h1-7H,(H,21,22)(H,23,24);6-9H,1-5H3;1-3H,(H,15,16).

What are the key properties of 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 951.36 g/mol, XLogP of 9.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-12-fluoro-13-iodo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 158417305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).