2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol

C39H50IrNO2- — CID 168745253

IUPAC2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1ccc2ccc3c(c2c1)C(C)(C)c1cc(-c2ccccn2)[c-]cc1-3.[Ir]
InChIInChI=1S/C28H26N.C11H24O2.Ir/c1-27(2,3)20-12-9-18-10-14-22-21-13-11-19(25-8-6-7-15-29-25)16-24(21)28(4,5)26(22)23(18)17-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-10,12-17H,1-5H3;8-9,12-13H,7H2,1-6H3;/q-1;;
InChIKeyHOZQURWXEMVTRO-UHFFFAOYSA-N
MW757.05 g/mol
LogP9.49
Rot. Bonds3

About 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol

2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 168745253) has the molecular formula C39H50IrNO2- and a molecular weight of 757.05 g/mol. Its IUPAC name is 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID168745253
Molecular FormulaC39H50IrNO2-
Molecular Weight757.05 g/mol
Exact Mass757.35
IUPAC Name2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1ccc2ccc3c(c2c1)C(C)(C)c1cc(-c2ccccn2)[c-]cc1-3.[Ir]
InChIInChI=1S/C28H26N.C11H24O2.Ir/c1-27(2,3)20-12-9-18-10-14-22-21-13-11-19(25-8-6-7-15-29-25)16-24(21)28(4,5)26(22)23(18)17-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-10,12-17H,1-5H3;8-9,12-13H,7H2,1-6H3;/q-1;;
InChIKeyHOZQURWXEMVTRO-UHFFFAOYSA-N
XLogP9.49
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.05
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol (CID 168745253) is 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1ccc2ccc3c(c2c1)C(C)(C)c1cc(-c2ccccn2)[c-]cc1-3.[Ir].
What is the InChIKey of 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is HOZQURWXEMVTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N.C11H24O2.Ir/c1-27(2,3)20-12-9-18-10-14-22-21-13-11-19(25-8-6-7-15-29-25)16-24(21)28(4,5)26(22)23(18)17-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-10,12-17H,1-5H3;8-9,12-13H,7H2,1-6H3;/q-1;;.
What are the key properties of 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 757.05 g/mol, XLogP of 9.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 168745253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).