3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene

C47H30B2F2N6O+2 — CID 155607639

About 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene

3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene (PubChem CID 155607639) has the molecular formula C47H30B2F2N6O+2 and a molecular weight of 754.42 g/mol. Its IUPAC name is 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene
• PubChem CID: 155607639
• Molecular Formula: C47H30B2F2N6O+2
• Molecular Weight: 754.42 g/mol
• Exact Mass: 754.26
• IUPAC Name: 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene
• SMILES: CC1(C)c2cccc(-c3ccc4c5c3cccc5c3n4B(F)[n+]4ccccc4N=3)c2Oc2c(-c3ccc4c5c3cccc5c3n4B(F)[n+]4ccccc4N=3)cccc21
• InChI: InChI=1S/C47H30B2F2N6O/c1-47(2)35-17-9-13-31(27-21-23-37-41-29(27)11-7-15-33(41)45-52-39-19-3-5-25-54(39)48(50)56(37)45)43(35)58-44-32(14-10-18-36(44)47)28-22-24-38-42-30(28)12-8-16-34(42)46-53-40-20-4-6-26-55(40)49(51)57(38)46/h3-26H,1-2H3/q+2
• InChIKey: HWGQJRQZFGFIFL-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 51.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.42
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene?

The IUPAC name of 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene (CID 155607639) is 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene.

What is the SMILES notation for 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene?

The canonical SMILES for 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene is CC1(C)c2cccc(-c3ccc4c5c3cccc5c3n4B(F)[n+]4ccccc4N=3)c2Oc2c(-c3ccc4c5c3cccc5c3n4B(F)[n+]4ccccc4N=3)cccc21.

What is the InChIKey of 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene?

The InChIKey is HWGQJRQZFGFIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30B2F2N6O/c1-47(2)35-17-9-13-31(27-21-23-37-41-29(27)11-7-15-33(41)45-52-39-19-3-5-25-54(39)48(50)56(37)45)43(35)58-44-32(14-10-18-36(44)47)28-22-24-38-42-30(28)12-8-16-34(42)46-53-40-20-4-6-26-55(40)49(51)57(38)46/h3-26H,1-2H3/q+2.

What are the key properties of 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene?

3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene has a molecular weight of 754.42 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 155607639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).