2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)

C53H44IrN3S — CID 171438346

IUPAC2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
SMILESCc1c[c-]c(-c2cc(C)c(CCc3cccc(CCc4c[c-]c(-c5cc(C)c(C)cn5)cc4)c3)cn2)cc1.[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C36H34N2.C17H10NS.Ir/c1-25-8-15-32(16-9-25)36-21-27(3)34(24-38-36)19-14-31-7-5-6-30(22-31)11-10-29-12-17-33(18-13-29)35-20-26(2)28(4)23-37-35;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h5-9,12-13,15,17,20-24H,10-11,14,19H2,1-4H3;1-7,9-11H;/q-2;-1;+3
InChIKeyMGMRHEGASGQOAK-UHFFFAOYSA-N
MW947.24 g/mol
LogP13.13
Rot. Bonds9

About 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)

2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 171438346) has the molecular formula C53H44IrN3S and a molecular weight of 947.24 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
PubChem CID171438346
Molecular FormulaC53H44IrN3S
Molecular Weight947.24 g/mol
Exact Mass947.29
IUPAC Name2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
SMILESCc1c[c-]c(-c2cc(C)c(CCc3cccc(CCc4c[c-]c(-c5cc(C)c(C)cn5)cc4)c3)cn2)cc1.[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C36H34N2.C17H10NS.Ir/c1-25-8-15-32(16-9-25)36-21-27(3)34(24-38-36)19-14-31-7-5-6-30(22-31)11-10-29-12-17-33(18-13-29)35-20-26(2)28(4)23-37-35;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h5-9,12-13,15,17,20-24H,10-11,14,19H2,1-4H3;1-7,9-11H;/q-2;-1;+3
InChIKeyMGMRHEGASGQOAK-UHFFFAOYSA-N
XLogP13.13
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.24
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) with MolForge

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
CID 171438583
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
bis(2-(2H-dibenzothiophen-2-id-3-yl)-5-methylpyridine);2-(3H-dibenzothiophen-3-id-2-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-4-yl)-5-methylpyridine;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);bis(iridium(3+));tetrakis(2-phenylpyridine)
CID 158585803
CID 165037475
CID 165037475
iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 154587571
4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162707680
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 168829631
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;pentakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158812599
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;bis(2-(3H-dibenzothiophen-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);1-methyl-2-phenylimidazole
CID 158771200
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium
CID 168829239
iridium;2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 155608412
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) (CID 171438346) is 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+).
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) is Cc1c[c-]c(-c2cc(C)c(CCc3cccc(CCc4c[c-]c(-c5cc(C)c(C)cn5)cc4)c3)cn2)cc1.[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?
The InChIKey is MGMRHEGASGQOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2.C17H10NS.Ir/c1-25-8-15-32(16-9-25)36-21-27(3)34(24-38-36)19-14-31-7-5-6-30(22-31)11-10-29-12-17-33(18-13-29)35-20-26(2)28(4)23-37-35;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h5-9,12-13,15,17,20-24H,10-11,14,19H2,1-4H3;1-7,9-11H;/q-2;-1;+3.
What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?
2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 947.24 g/mol, XLogP of 13.13, 9 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)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 171438346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).