bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium

C46H43IrN3O2-2 — CID 87385784

IUPACbis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium
SMILESC=Cc1ccc(C(=O)O)nc1.CC(C)(C)c1c[c-]c(-c2ccc3ccccc3n2)cc1.CC(C)(C)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir]
InChIInChI=1S/2C19H18N.C8H7NO2.Ir/c2*1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)20-18;1-2-6-3-4-7(8(10)11)9-5-6;/h2*4-8,10-13H,1-3H3;2-5H,1H2,(H,10,11);/q2*-1;;
InChIKeyGYEXPOLFEGTCNC-UHFFFAOYSA-N
MW862.09 g/mol
LogP11.42
Rot. Bonds4

About bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium

bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium (PubChem CID 87385784) has the molecular formula C46H43IrN3O2-2 and a molecular weight of 862.09 g/mol. Its IUPAC name is bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium.

Molecular Properties

Compound Namebis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium
PubChem CID87385784
Molecular FormulaC46H43IrN3O2-2
Molecular Weight862.09 g/mol
Exact Mass862.30
IUPAC Namebis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium
SMILESC=Cc1ccc(C(=O)O)nc1.CC(C)(C)c1c[c-]c(-c2ccc3ccccc3n2)cc1.CC(C)(C)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir]
InChIInChI=1S/2C19H18N.C8H7NO2.Ir/c2*1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)20-18;1-2-6-3-4-7(8(10)11)9-5-6;/h2*4-8,10-13H,1-3H3;2-5H,1H2,(H,10,11);/q2*-1;;
InChIKeyGYEXPOLFEGTCNC-UHFFFAOYSA-N
XLogP11.42
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 511.42
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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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium?
The IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium (CID 87385784) is bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium.
What is the SMILES notation for bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium?
The canonical SMILES for bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium is C=Cc1ccc(C(=O)O)nc1.CC(C)(C)c1c[c-]c(-c2ccc3ccccc3n2)cc1.CC(C)(C)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].
What is the InChIKey of bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium?
The InChIKey is GYEXPOLFEGTCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18N.C8H7NO2.Ir/c2*1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)20-18;1-2-6-3-4-7(8(10)11)9-5-6;/h2*4-8,10-13H,1-3H3;2-5H,1H2,(H,10,11);/q2*-1;;.
What are the key properties of bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium?
bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium has a molecular weight of 862.09 g/mol, XLogP of 11.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 87385784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).