1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid

C37H36IrN3O2- — CID 162471761

IUPAC1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid
SMILESCC(C)Cc1cccc(CC(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc3ccccc3c21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C31H31N2.C6H5NO2.Ir/c1-21(2)19-25-14-10-15-26(20-22(3)4)29(25)33-30-27-16-9-8-11-23(27)17-18-28(30)32-31(33)24-12-6-5-7-13-24;8-6(9)5-3-1-2-4-7-5;/h5-12,14-18,21-22H,19-20H2,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyBLSZCAGOYKTXOK-UHFFFAOYSA-N
MW746.93 g/mol
LogP8.82
Rot. Bonds7

About 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid

1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid (PubChem CID 162471761) has the molecular formula C37H36IrN3O2- and a molecular weight of 746.93 g/mol. Its IUPAC name is 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid
PubChem CID162471761
Molecular FormulaC37H36IrN3O2-
Molecular Weight746.93 g/mol
Exact Mass747.24
IUPAC Name1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid
SMILESCC(C)Cc1cccc(CC(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc3ccccc3c21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C31H31N2.C6H5NO2.Ir/c1-21(2)19-25-14-10-15-26(20-22(3)4)29(25)33-30-27-16-9-8-11-23(27)17-18-28(30)32-31(33)24-12-6-5-7-13-24;8-6(9)5-3-1-2-4-7-5;/h5-12,14-18,21-22H,19-20H2,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyBLSZCAGOYKTXOK-UHFFFAOYSA-N
XLogP8.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.93
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;1-phenyl-2-phenylbenzimidazole;pyridine-2-carboxylic acid
CID 20826166
3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426416
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426418
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzo[e]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164750051
2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156658879
4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426457
bis(10H-benzo[h]quinolin-10-ide);bis(pentane-2,4-diol);bis(2-phenylpyridine);platinum;bis(pyridine-2-carboxylic acid)
CID 159338664
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450
2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid
CID 153483653
2-phenyl-3-phenylquinoxaline;platinum;pyridine-2-carboxylic acid
CID 58389309
benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)
CID 161261554

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid (CID 162471761) is 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid is CC(C)Cc1cccc(CC(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc3ccccc3c21.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is BLSZCAGOYKTXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2.C6H5NO2.Ir/c1-21(2)19-25-14-10-15-26(20-22(3)4)29(25)33-30-27-16-9-8-11-23(27)17-18-28(30)32-31(33)24-12-6-5-7-13-24;8-6(9)5-3-1-2-4-7-5;/h5-12,14-18,21-22H,19-20H2,1-4H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid?
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 746.93 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 162471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).