3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine

C100H107B4N12O4+3 — CID 158027843

About 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine

3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine (PubChem CID 158027843) has the molecular formula C100H107B4N12O4+3 and a molecular weight of 1584.28 g/mol. Its IUPAC name is 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine.

Molecular Properties

• Compound Name: 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine
• PubChem CID: 158027843
• Molecular Formula: C100H107B4N12O4+3
• Molecular Weight: 1584.28 g/mol
• Exact Mass: 1583.89
• IUPAC Name: 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine
• SMILES: CB1C=c2c(oc3ccccc23)=CN1N1C=CN(C)[C@@H]1C.CB1C=c2c(oc3ccccc23)=CN1c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc[n+]1C.CB1C=c2c(oc3ccccc23)=CN1c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.CB1C=c2oc3nc(C)ccc3c2=CN1c1cc(C)c(-c2ccccc2)c[n+]1C
• InChI: InChI=1S/C33H35BN3O.C27H31BN3O.C24H23BN3O.C16H18BN3O/c1-22(2)27-18-25(24-12-8-7-9-13-24)19-28(23(3)4)32(27)36-17-16-35(6)33(36)37-21-31-29(20-34(37)5)26-14-10-11-15-30(26)38-31;1-18(2)20-11-9-12-21(19(3)4)26(20)30-15-14-29(6)27(30)31-17-25-23(16-28(31)5)22-10-7-8-13-24(22)32-25;1-16-12-23(27(4)14-20(16)18-8-6-5-7-9-18)28-15-21-19-11-10-17(2)26-24(19)29-22(21)13-25(28)3;1-12-18(3)8-9-19(12)20-11-16-14(10-17(20)2)13-6-4-5-7-15(13)21-16/h7-23H,1-6H3;7-19H,1-6H3;5-15H,1-4H3;4-12H,1-3H3/q3*+1;/t;;;12-/m...0/s1
• InChIKey: RWYWXNPBZHIZOL-MTINXTFISA-N
• XLogP: 15.20
• TPSA: 106.39 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.28
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine?

The IUPAC name of 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine (CID 158027843) is 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine.

What is the SMILES notation for 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine?

The canonical SMILES for 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine is CB1C=c2c(oc3ccccc23)=CN1N1C=CN(C)[C@@H]1C.CB1C=c2c(oc3ccccc23)=CN1c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc[n+]1C.CB1C=c2c(oc3ccccc23)=CN1c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.CB1C=c2oc3nc(C)ccc3c2=CN1c1cc(C)c(-c2ccccc2)c[n+]1C.

What is the InChIKey of 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine?

The InChIKey is RWYWXNPBZHIZOL-MTINXTFISA-N. The full InChI is InChI=1S/C33H35BN3O.C27H31BN3O.C24H23BN3O.C16H18BN3O/c1-22(2)27-18-25(24-12-8-7-9-13-24)19-28(23(3)4)32(27)36-17-16-35(6)33(36)37-21-31-29(20-34(37)5)26-14-10-11-15-30(26)38-31;1-18(2)20-11-9-12-21(19(3)4)26(20)30-15-14-29(6)27(30)31-17-25-23(16-28(31)5)22-10-7-8-13-24(22)32-25;1-16-12-23(27(4)14-20(16)18-8-6-5-7-9-18)28-15-21-19-11-10-17(2)26-24(19)29-22(21)13-25(28)3;1-12-18(3)8-9-19(12)20-11-16-14(10-17(20)2)13-6-4-5-7-15(13)21-16/h7-23H,1-6H3;7-19H,1-6H3;5-15H,1-4H3;4-12H,1-3H3/q3*+1;/t;;;12-/m...0/s1.

What are the key properties of 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine?

3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine has a molecular weight of 1584.28 g/mol, XLogP of 15.20, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine is sourced from PubChem (CID 158027843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).