6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene

C97H94B4N12O4+4 — CID 158246728

About 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene

6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene (PubChem CID 158246728) has the molecular formula C97H94B4N12O4+4 and a molecular weight of 1553.26 g/mol. Its IUPAC name is 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene.

Molecular Properties

• Compound Name: 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene
• PubChem CID: 158246728
• Molecular Formula: C97H94B4N12O4+4
• Molecular Weight: 1553.26 g/mol
• Exact Mass: 1552.90
• IUPAC Name: 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene
• SMILES: [2H]C([2H])([2H])c1cc(C)c2c3c(oc2n1)N(C)B(c1cc(-c2ccccc2)c(C([2H])([2H])[2H])c[n+]1C)C=C3.[2H]C([2H])([2H])c1cc(C)c2c3c(oc2n1)N(C)B(c1cc(C)c(-c2ccccc2)c[n+]1C)C=C3.[2H]C([2H])([2H])c1ccc2c3c(oc2n1)C=CB(c1cc(-c2ccccc2)c(C([2H])([2H])[2H])c[n+]1C)N3C.[2H]C([2H])([2H])c1ccc2c3c(oc2n1)C=CB(c1cc(-c2ccccc2)cc[n+]1C)N3C
• InChI: InChI=1S/2C25H25BN3O.C24H23BN3O.C23H21BN3O/c1-16-14-22(28(4)15-21(16)19-9-7-6-8-10-19)26-12-11-20-23-17(2)13-18(3)27-24(23)30-25(20)29(26)5;1-16-13-18(3)27-24-23(16)20-11-12-26(29(5)25(20)30-24)22-14-21(17(2)15-28(22)4)19-9-7-6-8-10-19;1-16-15-27(3)22(14-20(16)18-8-6-5-7-9-18)25-13-12-21-23(28(25)4)19-11-10-17(2)26-24(19)29-21;1-16-9-10-19-22-20(28-23(19)25-16)11-13-24(27(22)3)21-15-18(12-14-26(21)2)17-7-5-4-6-8-17/h2*6-15H,1-5H3;5-15H,1-4H3;4-15H,1-3H3/q4*+1/i3D3;2D3,3D3;1D3,2D3;1D3
• InChIKey: OBFRKRAITJXQNH-ACAVTARHSA-N
• XLogP: 15.66
• TPSA: 132.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.26
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene?

The IUPAC name of 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene (CID 158246728) is 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene.

What is the SMILES notation for 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene?

The canonical SMILES for 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene is [2H]C([2H])([2H])c1cc(C)c2c3c(oc2n1)N(C)B(c1cc(-c2ccccc2)c(C([2H])([2H])[2H])c[n+]1C)C=C3.[2H]C([2H])([2H])c1cc(C)c2c3c(oc2n1)N(C)B(c1cc(C)c(-c2ccccc2)c[n+]1C)C=C3.[2H]C([2H])([2H])c1ccc2c3c(oc2n1)C=CB(c1cc(-c2ccccc2)c(C([2H])([2H])[2H])c[n+]1C)N3C.[2H]C([2H])([2H])c1ccc2c3c(oc2n1)C=CB(c1cc(-c2ccccc2)cc[n+]1C)N3C.

What is the InChIKey of 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene?

The InChIKey is OBFRKRAITJXQNH-ACAVTARHSA-N. The full InChI is InChI=1S/2C25H25BN3O.C24H23BN3O.C23H21BN3O/c1-16-14-22(28(4)15-21(16)19-9-7-6-8-10-19)26-12-11-20-23-17(2)13-18(3)27-24(23)30-25(20)29(26)5;1-16-13-18(3)27-24-23(16)20-11-12-26(29(5)25(20)30-24)22-14-21(17(2)15-28(22)4)19-9-7-6-8-10-19;1-16-15-27(3)22(14-20(16)18-8-6-5-7-9-18)25-13-12-21-23(28(25)4)19-11-10-17(2)26-24(19)29-21;1-16-9-10-19-22-20(28-23(19)25-16)11-13-24(27(22)3)21-15-18(12-14-26(21)2)17-7-5-4-6-8-17/h2*6-15H,1-5H3;5-15H,1-4H3;4-15H,1-3H3/q4*+1/i3D3;2D3,3D3;1D3,2D3;1D3.

What are the key properties of 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene?

6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene has a molecular weight of 1553.26 g/mol, XLogP of 15.66, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene is sourced from PubChem (CID 158246728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).