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

C43H30IrN2OS-2 — CID 153432980

IUPAC2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C23H14NS.C20H16NO.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;/h1-10,12-15H;3-7,9-13H,1-2H3;/q2*-1;
InChIKeySZEXDMIQCYQSPH-UHFFFAOYSA-N
MW815.01 g/mol
LogP11.56
Rot. Bonds3

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

2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium (PubChem CID 153432980) has the molecular formula C43H30IrN2OS-2 and a molecular weight of 815.01 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
PubChem CID153432980
Molecular FormulaC43H30IrN2OS-2
Molecular Weight815.01 g/mol
Exact Mass815.17
IUPAC Name2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C23H14NS.C20H16NO.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;/h1-10,12-15H;3-7,9-13H,1-2H3;/q2*-1;
InChIKeySZEXDMIQCYQSPH-UHFFFAOYSA-N
XLogP11.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.01
LogP ≤ 511.56
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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Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium (CID 153432980) is 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium.
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium is CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
The InChIKey is SZEXDMIQCYQSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NS.C20H16NO.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;/h1-10,12-15H;3-7,9-13H,1-2H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium has a molecular weight of 815.01 g/mol, XLogP of 11.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium is sourced from PubChem (CID 153432980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).