11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium

C184H169B8N8+3 — CID 161068564

About 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium

11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium (PubChem CID 161068564) has the molecular formula C184H169B8N8+3 and a molecular weight of 2578.93 g/mol. Its IUPAC name is 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium.

Molecular Properties

• Compound Name: 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
• PubChem CID: 161068564
• Molecular Formula: C184H169B8N8+3
• Molecular Weight: 2578.93 g/mol
• Exact Mass: 2578.42
• IUPAC Name: 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
• SMILES: Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2cc(-c3ccc4c5cccc(C)c5c5n(c4c3)c3ccccc3[n+]5C)ccc21.Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2cc(-c3ccc4c5cccc(C)c5c5n6c(c[n+]5C)C(C)(C)C(C)(C)c3c46)ccc21.Cc1ccccc1-n1c(-c2ccc3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)cc[n+]1C.Cc1ccccc1N1C(c2ccc3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)=CN(c2ccccc2)[C@@H]1C
• InChI: InChI=1S/C51H49B2N2.C49H41B2N2.C45H42B2N2.C39H37B2N2/c1-30-16-15-21-37-38-26-25-36(45-48(38)55-43(50(6,7)51(45,8)9)29-54(10)49(55)44(30)37)35-24-27-41-42(28-35)53(47-33(4)19-14-20-34(47)5)40-23-12-11-22-39(40)52(41)46-31(2)17-13-18-32(46)3;1-30-14-13-19-38-37-26-24-36(29-45(37)53-44-23-10-9-22-43(44)52(6)49(53)46(30)38)35-25-27-41-42(28-35)51(48-33(4)17-12-18-34(48)5)40-21-8-7-20-39(40)50(41)47-31(2)15-11-16-32(47)3;1-30-16-10-13-25-42(30)49-35(6)48(37-21-8-7-9-22-37)29-43(49)36-26-27-40-41(28-36)47(45-33(4)19-15-20-34(45)5)39-24-12-11-23-38(39)46(40)44-31(2)17-14-18-32(44)3;1-26-13-7-10-20-36(26)43-37(23-24-42(43)6)31-21-22-34-35(25-31)41(39-29(4)16-12-17-30(39)5)33-19-9-8-18-32(33)40(34)38-27(2)14-11-15-28(38)3/h11-29H,1-10H3;7-29H,1-6H3;7-29,35H,1-6H3;7-25H,1-6H3/q2*+1;;+1/t;;35-;/m..0./s1
• InChIKey: RSCWXFISMNTZRD-NETWRVKPSA-N
• XLogP: 24.07
• TPSA: 31.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2578.93
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

The IUPAC name of 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium (CID 161068564) is 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium.

What is the SMILES notation for 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

The canonical SMILES for 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium is Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2cc(-c3ccc4c5cccc(C)c5c5n(c4c3)c3ccccc3[n+]5C)ccc21.Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2cc(-c3ccc4c5cccc(C)c5c5n6c(c[n+]5C)C(C)(C)C(C)(C)c3c46)ccc21.Cc1ccccc1-n1c(-c2ccc3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)cc[n+]1C.Cc1ccccc1N1C(c2ccc3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)=CN(c2ccccc2)[C@@H]1C.

What is the InChIKey of 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

The InChIKey is RSCWXFISMNTZRD-NETWRVKPSA-N. The full InChI is InChI=1S/C51H49B2N2.C49H41B2N2.C45H42B2N2.C39H37B2N2/c1-30-16-15-21-37-38-26-25-36(45-48(38)55-43(50(6,7)51(45,8)9)29-54(10)49(55)44(30)37)35-24-27-41-42(28-35)53(47-33(4)19-14-20-34(47)5)40-23-12-11-22-39(40)52(41)46-31(2)17-13-18-32(46)3;1-30-14-13-19-38-37-26-24-36(29-45(37)53-44-23-10-9-22-43(44)52(6)49(53)46(30)38)35-25-27-41-42(28-35)51(48-33(4)17-12-18-34(48)5)40-21-8-7-20-39(40)50(41)47-31(2)15-11-16-32(47)3;1-30-16-10-13-25-42(30)49-35(6)48(37-21-8-7-9-22-37)29-43(49)36-26-27-40-41(28-36)47(45-33(4)19-15-20-34(45)5)39-24-12-11-23-38(39)46(40)44-31(2)17-14-18-32(44)3;1-26-13-7-10-20-36(26)43-37(23-24-42(43)6)31-21-22-34-35(25-31)41(39-29(4)16-12-17-30(39)5)33-19-9-8-18-32(33)40(34)38-27(2)14-11-15-28(38)3/h11-29H,1-10H3;7-29H,1-6H3;7-29,35H,1-6H3;7-25H,1-6H3/q2*+1;;+1/t;;35-;/m..0./s1.

What are the key properties of 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium has a molecular weight of 2578.93 g/mol, XLogP of 24.07, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;15-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;(2S)-4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazole;3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium is sourced from PubChem (CID 161068564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).