2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene

C93H84B4N10O4+4 — CID 158385452

About 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene

2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene (PubChem CID 158385452) has the molecular formula C93H84B4N10O4+4 and a molecular weight of 1449.01 g/mol. Its IUPAC name is 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene.

Molecular Properties

• Compound Name: 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
• PubChem CID: 158385452
• Molecular Formula: C93H84B4N10O4+4
• Molecular Weight: 1449.01 g/mol
• Exact Mass: 1448.70
• IUPAC Name: 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
• SMILES: CN1B(c2cc(-c3ccccc3)cc[n+]2C)C=Cc2c1oc1ncccc21.Cc1c[n+](C)c(B2C=Cc3c(oc4ncccc34)N2C)cc1-c1ccccc1.Cc1c[n+](C)c(B2C=Cc3oc4ccccc4c3N2C)cc1-c1ccccc1.Cc1cc(B2C=Cc3oc4ccccc4c3N2C)[n+](C)cc1-c1ccccc1
• InChI: InChI=1S/2C24H22BN2O.C23H21BN3O.C22H19BN3O/c1-17-16-26(2)23(15-20(17)18-9-5-4-6-10-18)25-14-13-22-24(27(25)3)19-11-7-8-12-21(19)28-22;1-17-15-23(26(2)16-20(17)18-9-5-4-6-10-18)25-14-13-22-24(27(25)3)19-11-7-8-12-21(19)28-22;1-16-15-26(2)21(14-20(16)17-8-5-4-6-9-17)24-12-11-19-18-10-7-13-25-22(18)28-23(19)27(24)3;1-25-14-11-17(16-7-4-3-5-8-16)15-20(25)23-12-10-19-18-9-6-13-24-21(18)27-22(19)26(23)2/h2*4-16H,1-3H3;4-15H,1-3H3;3-15H,1-2H3/q4*+1
• InChIKey: OORVDBKRNWQYMG-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 106.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1449.01
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?

The IUPAC name of 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene (CID 158385452) is 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene.

What is the SMILES notation for 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?

The canonical SMILES for 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene is CN1B(c2cc(-c3ccccc3)cc[n+]2C)C=Cc2c1oc1ncccc21.Cc1c[n+](C)c(B2C=Cc3c(oc4ncccc34)N2C)cc1-c1ccccc1.Cc1c[n+](C)c(B2C=Cc3oc4ccccc4c3N2C)cc1-c1ccccc1.Cc1cc(B2C=Cc3oc4ccccc4c3N2C)[n+](C)cc1-c1ccccc1.

What is the InChIKey of 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?

The InChIKey is OORVDBKRNWQYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22BN2O.C23H21BN3O.C22H19BN3O/c1-17-16-26(2)23(15-20(17)18-9-5-4-6-10-18)25-14-13-22-24(27(25)3)19-11-7-8-12-21(19)28-22;1-17-15-23(26(2)16-20(17)18-9-5-4-6-10-18)25-14-13-22-24(27(25)3)19-11-7-8-12-21(19)28-22;1-16-15-26(2)21(14-20(16)17-8-5-4-6-9-17)24-12-11-19-18-10-7-13-25-22(18)28-23(19)27(24)3;1-25-14-11-17(16-7-4-3-5-8-16)15-20(25)23-12-10-19-18-9-6-13-24-21(18)27-22(19)26(23)2/h2*4-16H,1-3H3;4-15H,1-3H3;3-15H,1-2H3/q4*+1.

What are the key properties of 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?

2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene has a molecular weight of 1449.01 g/mol, XLogP of 15.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene is sourced from PubChem (CID 158385452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).