2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium

C45H42B2IrN6-2 — CID 156622786

IUPAC2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium
SMILESCc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.Cc1cnc(N2B(c3c(C)cccc3C)N(c3ccccc3)c3ccc[c-]c32)cc1C.[Ir]
InChIInChI=1S/C27H25BN3.C18H17BN3.Ir/c1-19-11-10-12-20(2)27(19)28-30(23-13-6-5-7-14-23)24-15-8-9-16-25(24)31(28)26-17-21(3)22(4)18-29-26;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;/h5-15,17-18H,1-4H3;4-8,10-12H,1-3H3;/q2*-1;
InChIKeyCVPUPMQEQSSQDX-UHFFFAOYSA-N
MW880.71 g/mol
LogP8.46
Rot. Bonds4

About 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium

2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium (PubChem CID 156622786) has the molecular formula C45H42B2IrN6-2 and a molecular weight of 880.71 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium
PubChem CID156622786
Molecular FormulaC45H42B2IrN6-2
Molecular Weight880.71 g/mol
Exact Mass881.33
IUPAC Name2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium
SMILESCc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.Cc1cnc(N2B(c3c(C)cccc3C)N(c3ccccc3)c3ccc[c-]c32)cc1C.[Ir]
InChIInChI=1S/C27H25BN3.C18H17BN3.Ir/c1-19-11-10-12-20(2)27(19)28-30(23-13-6-5-7-14-23)24-15-8-9-16-25(24)31(28)26-17-21(3)22(4)18-29-26;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;/h5-15,17-18H,1-4H3;4-8,10-12H,1-3H3;/q2*-1;
InChIKeyCVPUPMQEQSSQDX-UHFFFAOYSA-N
XLogP8.46
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.71
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium?
The IUPAC name of 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium (CID 156622786) is 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium?
The canonical SMILES for 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium is Cc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.Cc1cnc(N2B(c3c(C)cccc3C)N(c3ccccc3)c3ccc[c-]c32)cc1C.[Ir].
What is the InChIKey of 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium?
The InChIKey is CVPUPMQEQSSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BN3.C18H17BN3.Ir/c1-19-11-10-12-20(2)27(19)28-30(23-13-6-5-7-14-23)24-15-8-9-16-25(24)31(28)26-17-21(3)22(4)18-29-26;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;/h5-15,17-18H,1-4H3;4-8,10-12H,1-3H3;/q2*-1;.
What are the key properties of 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium?
2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium has a molecular weight of 880.71 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium is sourced from PubChem (CID 156622786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).