3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine

C37H26IrN2OS-2 — CID 153433197

IUPAC3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine
SMILESCC1(C)c2ccccc2Oc2c(-c3cc4c(cn3)sc3ccccc34)[c-]ccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H18NOS.C11H8N.Ir/c1-26(2)19-10-4-5-12-22(19)28-25-17(9-7-11-20(25)26)21-14-18-16-8-3-6-13-23(16)29-24(18)15-27-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-15H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyWIEMCDDAFMUKOR-UHFFFAOYSA-N
MW738.91 g/mol
LogP9.89
Rot. Bonds2

About 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine

3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine (PubChem CID 153433197) has the molecular formula C37H26IrN2OS-2 and a molecular weight of 738.91 g/mol. Its IUPAC name is 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine
PubChem CID153433197
Molecular FormulaC37H26IrN2OS-2
Molecular Weight738.91 g/mol
Exact Mass739.14
IUPAC Name3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine
SMILESCC1(C)c2ccccc2Oc2c(-c3cc4c(cn3)sc3ccccc34)[c-]ccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H18NOS.C11H8N.Ir/c1-26(2)19-10-4-5-12-22(19)28-25-17(9-7-11-20(25)26)21-14-18-16-8-3-6-13-23(16)29-24(18)15-27-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-15H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyWIEMCDDAFMUKOR-UHFFFAOYSA-N
XLogP9.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 59.89
H-Bond Donors ≤ 50
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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1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)
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15-[3-(3-Pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
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1-(1,1,2,2-Tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
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8-Methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165168098
[7-[4-(3-Isoquinolin-3-ylphenoxy)naphthalen-2-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridin-4-yl]-trimethylsilane
CID 168129787

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine?
The IUPAC name of 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine (CID 153433197) is 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine is CC1(C)c2ccccc2Oc2c(-c3cc4c(cn3)sc3ccccc34)[c-]ccc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine?
The InChIKey is WIEMCDDAFMUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18NOS.C11H8N.Ir/c1-26(2)19-10-4-5-12-22(19)28-25-17(9-7-11-20(25)26)21-14-18-16-8-3-6-13-23(16)29-24(18)15-27-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-15H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine?
3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine has a molecular weight of 738.91 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-3H-xanthen-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 153433197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).