1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

C48H48BIrN5-2 — CID 156623127

IUPAC1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]cccc2N1c1c(C)cccc1C.[Ir]
InChIInChI=1S/C27H25BN3.C21H23N2.Ir/c1-19-11-9-12-20(2)26(19)28-30(25-17-7-8-18-29-25)23-15-5-6-16-24(23)31(28)27-21(3)13-10-14-22(27)4;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h5-14,16-18H,1-4H3;5-9,11-16H,1-4H3;/q2*-1;
InChIKeyOJBSRFYDWPIVDG-UHFFFAOYSA-N
MW897.98 g/mol
LogP11.38
Rot. Bonds7

About 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (PubChem CID 156623127) has the molecular formula C48H48BIrN5-2 and a molecular weight of 897.98 g/mol. Its IUPAC name is 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
PubChem CID156623127
Molecular FormulaC48H48BIrN5-2
Molecular Weight897.98 g/mol
Exact Mass898.36
IUPAC Name1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]cccc2N1c1c(C)cccc1C.[Ir]
InChIInChI=1S/C27H25BN3.C21H23N2.Ir/c1-19-11-9-12-20(2)26(19)28-30(25-17-7-8-18-29-25)23-15-5-6-16-24(23)31(28)27-21(3)13-10-14-22(27)4;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h5-14,16-18H,1-4H3;5-9,11-16H,1-4H3;/q2*-1;
InChIKeyOJBSRFYDWPIVDG-UHFFFAOYSA-N
XLogP11.38
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.98
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
The IUPAC name of 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (CID 156623127) is 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.
What is the SMILES notation for 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
The canonical SMILES for 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]cccc2N1c1c(C)cccc1C.[Ir].
What is the InChIKey of 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
The InChIKey is OJBSRFYDWPIVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BN3.C21H23N2.Ir/c1-19-11-9-12-20(2)26(19)28-30(25-17-7-8-18-29-25)23-15-5-6-16-24(23)31(28)27-21(3)13-10-14-22(27)4;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h5-14,16-18H,1-4H3;5-9,11-16H,1-4H3;/q2*-1;.
What are the key properties of 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium has a molecular weight of 897.98 g/mol, XLogP of 11.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is sourced from PubChem (CID 156623127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).