5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide

C107H91B4F3Ir4N4-4 — CID 158650111

IUPAC5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide
SMILESCC(C)c1cccc(C(C)C)c1B1c2cc(-c3cccc4ccccc34)c[c-]c2-c2ncccc21.Cc1c[c-]c2c(c1)B(c1c(C)cccc1C)c1cccnc1-2.Cc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.FC(F)(F)c1c[c-]c2c(c1)B(c1cccc3ccccc13)c1cccnc1-2.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C33H29BN.C32H33BN.C22H12BF3N.C20H17BN.4Ir/c1-21(2)25-13-8-14-26(22(3)4)32(25)34-30-16-9-19-35-33(30)29-18-17-24(20-31(29)34)28-15-7-11-23-10-5-6-12-27(23)28;1-19(2)25-10-8-11-26(20(3)4)31(25)33-28-12-9-15-34-32(28)27-14-13-24(18-29(27)33)30-22(6)16-21(5)17-23(30)7;24-22(25,26)15-10-11-17-20(13-15)23(19-9-4-12-27-21(17)19)18-8-3-6-14-5-1-2-7-16(14)18;1-13-9-10-16-18(12-13)21(17-8-5-11-22-20(16)17)19-14(2)6-4-7-15(19)3;;;;/h5-17,19-22H,1-4H3;8-13,15-20H,1-7H3;1-10,12-13H;4-9,11-12H,1-3H3;;;;/q4*-1;;;;
InChIKeySCMQRRONHBWEPE-UHFFFAOYSA-N
MW2302.04 g/mol
LogP18.51
Rot. Bonds10

About 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide

5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide (PubChem CID 158650111) has the molecular formula C107H91B4F3Ir4N4-4 and a molecular weight of 2302.04 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide
PubChem CID158650111
Molecular FormulaC107H91B4F3Ir4N4-4
Molecular Weight2302.04 g/mol
Exact Mass2304.61
IUPAC Name5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide
SMILESCC(C)c1cccc(C(C)C)c1B1c2cc(-c3cccc4ccccc34)c[c-]c2-c2ncccc21.Cc1c[c-]c2c(c1)B(c1c(C)cccc1C)c1cccnc1-2.Cc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.FC(F)(F)c1c[c-]c2c(c1)B(c1cccc3ccccc13)c1cccnc1-2.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C33H29BN.C32H33BN.C22H12BF3N.C20H17BN.4Ir/c1-21(2)25-13-8-14-26(22(3)4)32(25)34-30-16-9-19-35-33(30)29-18-17-24(20-31(29)34)28-15-7-11-23-10-5-6-12-27(23)28;1-19(2)25-10-8-11-26(20(3)4)31(25)33-28-12-9-15-34-32(28)27-14-13-24(18-29(27)33)30-22(6)16-21(5)17-23(30)7;24-22(25,26)15-10-11-17-20(13-15)23(19-9-4-12-27-21(17)19)18-8-3-6-14-5-1-2-7-16(14)18;1-13-9-10-16-18(12-13)21(17-8-5-11-22-20(16)17)19-14(2)6-4-7-15(19)3;;;;/h5-17,19-22H,1-4H3;8-13,15-20H,1-7H3;1-10,12-13H;4-9,11-12H,1-3H3;;;;/q4*-1;;;;
InChIKeySCMQRRONHBWEPE-UHFFFAOYSA-N
XLogP18.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002302.04
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide with MolForge

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Related Compounds

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CID 139141108
CID 168352482
CID 168352482
7-methyl-5-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;platinum(2+)
CID 58401872
2-(2',7'-dinaphthalen-1-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
CID 58793155
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9-[6-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 59357264
bis(5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
CID 59459780
1,5-Dimethyl-2-[5-(2-methylphenyl)-4-[5-phenyl-2,4-bis(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]phenyl]-4-phenylbenzene;3-[2,4-dimethyl-5-[5-(2-methylphenyl)-4-[5-pyridin-3-yl-2,4-bis(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyridine;2-(2,6-dimethylphenyl)-6-[4-[6-(2,6-dimethylphenyl)-2-pyridinyl]-2,5-diphenylphenyl]pyridine
CID 91113990
8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 123267110
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
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CID 139313530

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide?
The IUPAC name of 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide (CID 158650111) is 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide?
The canonical SMILES for 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide is CC(C)c1cccc(C(C)C)c1B1c2cc(-c3cccc4ccccc34)c[c-]c2-c2ncccc21.Cc1c[c-]c2c(c1)B(c1c(C)cccc1C)c1cccnc1-2.Cc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.FC(F)(F)c1c[c-]c2c(c1)B(c1cccc3ccccc13)c1cccnc1-2.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide?
The InChIKey is SCMQRRONHBWEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN.C32H33BN.C22H12BF3N.C20H17BN.4Ir/c1-21(2)25-13-8-14-26(22(3)4)32(25)34-30-16-9-19-35-33(30)29-18-17-24(20-31(29)34)28-15-7-11-23-10-5-6-12-27(23)28;1-19(2)25-10-8-11-26(20(3)4)31(25)33-28-12-9-15-34-32(28)27-14-13-24(18-29(27)33)30-22(6)16-21(5)17-23(30)7;24-22(25,26)15-10-11-17-20(13-15)23(19-9-4-12-27-21(17)19)18-8-3-6-14-5-1-2-7-16(14)18;1-13-9-10-16-18(12-13)21(17-8-5-11-22-20(16)17)19-14(2)6-4-7-15(19)3;;;;/h5-17,19-22H,1-4H3;8-13,15-20H,1-7H3;1-10,12-13H;4-9,11-12H,1-3H3;;;;/q4*-1;;;;.
What are the key properties of 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide?
5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide has a molecular weight of 2302.04 g/mol, XLogP of 18.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide is sourced from PubChem (CID 158650111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).