5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium

C37H33IrN2O3- — CID 153433098

IUPAC5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccc(-c4ccccc4)cn3)c21.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C26H20NO.C11H13NO2.Ir/c1-26(2)21-12-6-7-13-23(21)28-24-14-8-11-20(25(24)26)22-16-15-19(17-27-22)18-9-4-3-5-10-18;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h3-10,12-17H,1-2H3;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyJVCVSEJCSDEOAY-UHFFFAOYSA-N
MW745.90 g/mol
LogP9.08
Rot. Bonds4

About 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium

5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium (PubChem CID 153433098) has the molecular formula C37H33IrN2O3- and a molecular weight of 745.90 g/mol. Its IUPAC name is 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium.

Molecular Properties

Compound Name5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium
PubChem CID153433098
Molecular FormulaC37H33IrN2O3-
Molecular Weight745.90 g/mol
Exact Mass746.21
IUPAC Name5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccc(-c4ccccc4)cn3)c21.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C26H20NO.C11H13NO2.Ir/c1-26(2)21-12-6-7-13-23(21)28-24-14-8-11-20(25(24)26)22-16-15-19(17-27-22)18-9-4-3-5-10-18;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h3-10,12-17H,1-2H3;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyJVCVSEJCSDEOAY-UHFFFAOYSA-N
XLogP9.08
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 59.08
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

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iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium?
The IUPAC name of 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium (CID 153433098) is 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium.
What is the SMILES notation for 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium?
The canonical SMILES for 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium is CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccc(-c4ccccc4)cn3)c21.O=C(O)c1ccc(C2CCCC2)cn1.[Ir].
What is the InChIKey of 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium?
The InChIKey is JVCVSEJCSDEOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20NO.C11H13NO2.Ir/c1-26(2)21-12-6-7-13-23(21)28-24-14-8-11-20(25(24)26)22-16-15-19(17-27-22)18-9-4-3-5-10-18;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h3-10,12-17H,1-2H3;5-8H,1-4H2,(H,13,14);/q-1;;.
What are the key properties of 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium?
5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium has a molecular weight of 745.90 g/mol, XLogP of 9.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylpyridine-2-carboxylic acid;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium is sourced from PubChem (CID 153433098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).