10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium

C38H36IrN3O3- — CID 153433181

IUPAC10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C27H23N2O.C11H13NO2.Ir/c1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h4-17H,1-3H3;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyXSKVENDCVBBPJY-UHFFFAOYSA-N
MW774.94 g/mol
LogP9.86
Rot. Bonds4

About 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium

10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium (PubChem CID 153433181) has the molecular formula C38H36IrN3O3- and a molecular weight of 774.94 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium
PubChem CID153433181
Molecular FormulaC38H36IrN3O3-
Molecular Weight774.94 g/mol
Exact Mass775.24
IUPAC Name10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C27H23N2O.C11H13NO2.Ir/c1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h4-17H,1-3H3;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyXSKVENDCVBBPJY-UHFFFAOYSA-N
XLogP9.86
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.94
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium?
The IUPAC name of 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium (CID 153433181) is 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium.
What is the SMILES notation for 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium?
The canonical SMILES for 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium is CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir].
What is the InChIKey of 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium?
The InChIKey is XSKVENDCVBBPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O.C11H13NO2.Ir/c1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h4-17H,1-3H3;5-8H,1-4H2,(H,13,14);/q-1;;.
What are the key properties of 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium?
10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium has a molecular weight of 774.94 g/mol, XLogP of 9.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 153433181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).