5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide

C132H105BIr3N17-5 — CID 163650507

IUPAC5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide
SMILESCC(c1[c-]cccc1)(c1[c-]c2c(cc1)c1ccccc1n2-c1cccc([C@](C)(c2[c-]cccc2)n2cccn2)n1)n1cccn1.CN1[CH-]N(C(C)(c2[c-]cccc2)c2[c-]c3c(cc2)c2ccccc2n3-c2cccc([C@](C)(c3[c-]cccc3)N3[CH-]N(C)c4ccccc43)n2)c2ccccc21.Cc1cccc(C)c1B1N(C)c2ccc(C(C)(c3[c-]cccc3)c3ccccn3)[c-]c2-c2nc([C@](C)(c3[c-]cccc3)c3ccccn3)cn21.[Ir+3].[Ir+3].[Ir]
InChIInChI=1S/C49H39N6.C44H37BN5.C39H29N6.3Ir/c1-48(35-18-7-5-8-19-35,53-33-51(3)41-24-13-15-26-43(41)53)37-30-31-39-38-22-11-12-23-40(38)55(45(39)32-37)47-29-17-28-46(50-47)49(2,36-20-9-6-10-21-36)54-34-52(4)42-25-14-16-27-44(42)54;1-31-17-16-18-32(2)41(31)45-49(5)37-26-25-35(43(3,33-19-8-6-9-20-33)38-23-12-14-27-46-38)29-36(37)42-48-40(30-50(42)45)44(4,34-21-10-7-11-22-34)39-24-13-15-28-47-39;1-38(43-26-12-24-40-43,29-14-5-3-6-15-29)31-22-23-33-32-18-9-10-19-34(32)45(35(33)28-31)37-21-11-20-36(42-37)39(2,44-27-13-25-41-44)30-16-7-4-8-17-30;;;/h5-18,20,22-31,33-34H,1-4H3;6-19,21,23-28,30H,1-5H3;3-14,16,18-27H,1-2H3;;;/q-5;2*-3;;2*+3/t48?,49-;43?,44-;38?,39-;;;/m010.../s1
InChIKeyFUQIWFPPFZIRGL-GFHFPDHGSA-N
MW2516.87 g/mol
LogP25.61
Rot. Bonds21

About 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide

5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide (PubChem CID 163650507) has the molecular formula C132H105BIr3N17-5 and a molecular weight of 2516.87 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide
PubChem CID163650507
Molecular FormulaC132H105BIr3N17-5
Molecular Weight2516.87 g/mol
Exact Mass2517.77
IUPAC Name5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide
SMILESCC(c1[c-]cccc1)(c1[c-]c2c(cc1)c1ccccc1n2-c1cccc([C@](C)(c2[c-]cccc2)n2cccn2)n1)n1cccn1.CN1[CH-]N(C(C)(c2[c-]cccc2)c2[c-]c3c(cc2)c2ccccc2n3-c2cccc([C@](C)(c3[c-]cccc3)N3[CH-]N(C)c4ccccc43)n2)c2ccccc21.Cc1cccc(C)c1B1N(C)c2ccc(C(C)(c3[c-]cccc3)c3ccccn3)[c-]c2-c2nc([C@](C)(c3[c-]cccc3)c3ccccn3)cn21.[Ir+3].[Ir+3].[Ir]
InChIInChI=1S/C49H39N6.C44H37BN5.C39H29N6.3Ir/c1-48(35-18-7-5-8-19-35,53-33-51(3)41-24-13-15-26-43(41)53)37-30-31-39-38-22-11-12-23-40(38)55(45(39)32-37)47-29-17-28-46(50-47)49(2,36-20-9-6-10-21-36)54-34-52(4)42-25-14-16-27-44(42)54;1-31-17-16-18-32(2)41(31)45-49(5)37-26-25-35(43(3,33-19-8-6-9-20-33)38-23-12-14-27-46-38)29-36(37)42-48-40(30-50(42)45)44(4,34-21-10-7-11-22-34)39-24-13-15-28-47-39;1-38(43-26-12-24-40-43,29-14-5-3-6-15-29)31-22-23-33-32-18-9-10-19-34(32)45(35(33)28-31)37-21-11-20-36(42-37)39(2,44-27-13-25-41-44)30-16-7-4-8-17-30;;;/h5-18,20,22-31,33-34H,1-4H3;6-19,21,23-28,30H,1-5H3;3-14,16,18-27H,1-2H3;;;/q-5;2*-3;;2*+3/t48?,49-;43?,44-;38?,39-;;;/m010.../s1
InChIKeyFUQIWFPPFZIRGL-GFHFPDHGSA-N
XLogP25.61
TPSA131.08 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002516.87
LogP ≤ 525.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide?
The IUPAC name of 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide (CID 163650507) is 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide?
The canonical SMILES for 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide is CC(c1[c-]cccc1)(c1[c-]c2c(cc1)c1ccccc1n2-c1cccc([C@](C)(c2[c-]cccc2)n2cccn2)n1)n1cccn1.CN1[CH-]N(C(C)(c2[c-]cccc2)c2[c-]c3c(cc2)c2ccccc2n3-c2cccc([C@](C)(c3[c-]cccc3)N3[CH-]N(C)c4ccccc43)n2)c2ccccc21.Cc1cccc(C)c1B1N(C)c2ccc(C(C)(c3[c-]cccc3)c3ccccn3)[c-]c2-c2nc([C@](C)(c3[c-]cccc3)c3ccccn3)cn21.[Ir+3].[Ir+3].[Ir].
What is the InChIKey of 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide?
The InChIKey is FUQIWFPPFZIRGL-GFHFPDHGSA-N. The full InChI is InChI=1S/C49H39N6.C44H37BN5.C39H29N6.3Ir/c1-48(35-18-7-5-8-19-35,53-33-51(3)41-24-13-15-26-43(41)53)37-30-31-39-38-22-11-12-23-40(38)55(45(39)32-37)47-29-17-28-46(50-47)49(2,36-20-9-6-10-21-36)54-34-52(4)42-25-14-16-27-44(42)54;1-31-17-16-18-32(2)41(31)45-49(5)37-26-25-35(43(3,33-19-8-6-9-20-33)38-23-12-14-27-46-38)29-36(37)42-48-40(30-50(42)45)44(4,34-21-10-7-11-22-34)39-24-13-15-28-47-39;1-38(43-26-12-24-40-43,29-14-5-3-6-15-29)31-22-23-33-32-18-9-10-19-34(32)45(35(33)28-31)37-21-11-20-36(42-37)39(2,44-27-13-25-41-44)30-16-7-4-8-17-30;;;/h5-18,20,22-31,33-34H,1-4H3;6-19,21,23-28,30H,1-5H3;3-14,16,18-27H,1-2H3;;;/q-5;2*-3;;2*+3/t48?,49-;43?,44-;38?,39-;;;/m010.../s1.
What are the key properties of 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide?
5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide has a molecular weight of 2516.87 g/mol, XLogP of 25.61, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-6-methyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-9-(1-phenyl-1-pyridin-2-ylethyl)-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium;bis(iridium(3+));2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide;2-(1-phenyl-1-pyrazol-1-ylethyl)-9-[6-[(1S)-1-phenyl-1-pyrazol-1-ylethyl]-2-pyridinyl]-1H-carbazol-1-ide is sourced from PubChem (CID 163650507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).