bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)

C58H30B2F32N8O12S4 — CID 139117892

About bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)

bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate) (PubChem CID 139117892) has the molecular formula C58H30B2F32N8O12S4 and a molecular weight of 1788.75 g/mol. Its IUPAC name is bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139117892
• Molecular Formula: C58H30B2F32N8O12S4
• Molecular Weight: 1788.75 g/mol
• Exact Mass: 1788.05
• IUPAC Name: bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)
• SMILES: CC1=CC(C)=[N+](c2c(F)c(F)c(F)c(F)c2F)[B-]2(N1c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1-c1cccc[n+]12.CC1=CC(C)=[N+](c2c(F)c(F)c(F)c(F)c2F)[B-]2(N1c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1-c1cccc[n+]12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/2C27H15BF10N4.4CHF3O3S/c2*1-12-11-13(2)42(27-24(37)20(33)17(30)21(34)25(27)38)28(41(12)26-22(35)18(31)16(29)19(32)23(26)36)39-9-5-3-7-14(39)15-8-4-6-10-40(15)28;4*2-1(3,4)8(5,6)7/h2*3-11H,1-2H3;4*(H,5,6,7)/q2*+2;;;;/p-4
• InChIKey: QBDMJSKUMBLHJU-UHFFFAOYSA-J
• XLogP: 11.59
• TPSA: 256.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.75
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)?

The IUPAC name of bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate) (CID 139117892) is bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate) is CC1=CC(C)=[N+](c2c(F)c(F)c(F)c(F)c2F)[B-]2(N1c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1-c1cccc[n+]12.CC1=CC(C)=[N+](c2c(F)c(F)c(F)c(F)c2F)[B-]2(N1c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1-c1cccc[n+]12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)?

The InChIKey is QBDMJSKUMBLHJU-UHFFFAOYSA-J. The full InChI is InChI=1S/2C27H15BF10N4.4CHF3O3S/c2*1-12-11-13(2)42(27-24(37)20(33)17(30)21(34)25(27)38)28(41(12)26-22(35)18(31)16(29)19(32)23(26)36)39-9-5-3-7-14(39)15-8-4-6-10-40(15)28;4*2-1(3,4)8(5,6)7/h2*3-11H,1-2H3;4*(H,5,6,7)/q2*+2;;;;/p-4.

What are the key properties of bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate)?

bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1788.75 g/mol, XLogP of 11.59, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4,6-dimethyl-1,3-bis(2,3,4,5,6-pentafluorophenyl)spiro[1-aza-3-azonia-2-boranuidacyclohexa-3,5-diene-2,8'-7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139117892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).