2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine

C38H28IrN2OS-2 — CID 153433121

IUPAC2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir]
InChIInChI=1S/C20H16NO.C18H12NS.Ir/c1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;1-12-8-9-17-15(11-12)13-5-4-6-14(18(13)20-17)16-7-2-3-10-19-16;/h3-7,9-13H,1-2H3;2-5,7-11H,1H3;/q2*-1;
InChIKeyUAWSSFLSITVYKA-UHFFFAOYSA-N
MW752.94 g/mol
LogP10.20
Rot. Bonds2

About 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine

2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine (PubChem CID 153433121) has the molecular formula C38H28IrN2OS-2 and a molecular weight of 752.94 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine.

Molecular Properties

Compound Name2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine
PubChem CID153433121
Molecular FormulaC38H28IrN2OS-2
Molecular Weight752.94 g/mol
Exact Mass753.16
IUPAC Name2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir]
InChIInChI=1S/C20H16NO.C18H12NS.Ir/c1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;1-12-8-9-17-15(11-12)13-5-4-6-14(18(13)20-17)16-7-2-3-10-19-16;/h3-7,9-13H,1-2H3;2-5,7-11H,1H3;/q2*-1;
InChIKeyUAWSSFLSITVYKA-UHFFFAOYSA-N
XLogP10.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.94
LogP ≤ 510.20
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

3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
2-[2-Methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine
CID 166754522
2-[5-[4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine
CID 166754527
3-[3-(2-Methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline
CID 166448440
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
CID 164939697
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 165167915
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenoxy]phenyl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine
CID 177073439
3-[[5-(1-Benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 25069266
10-Dibenzothiophen-2-yl-5-phenoxybenzo[g]isoquinoline
CID 57912901
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
3-[3-[8-[8-(3-Pyridin-3-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958290

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The IUPAC name of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine (CID 153433121) is 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine.
What is the SMILES notation for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The canonical SMILES for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine is CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir].
What is the InChIKey of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The InChIKey is UAWSSFLSITVYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO.C18H12NS.Ir/c1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;1-12-8-9-17-15(11-12)13-5-4-6-14(18(13)20-17)16-7-2-3-10-19-16;/h3-7,9-13H,1-2H3;2-5,7-11H,1H3;/q2*-1;.
What are the key properties of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine has a molecular weight of 752.94 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine is sourced from PubChem (CID 153433121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).