4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine

C39H28IrN2OS2Si-2 — CID 153433176

IUPAC4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESC[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3nccc4sccc34)c21.Cc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir]
InChIInChI=1S/C21H16NOSSi.C18H12NS.Ir/c1-25(2)19-9-4-3-7-16(19)23-17-8-5-6-15(21(17)25)20-14-11-13-24-18(14)10-12-22-20;1-12-8-9-17-15(11-12)13-5-4-6-14(18(13)20-17)16-7-2-3-10-19-16;/h3-5,7-13H,1-2H3;2-5,7-11H,1H3;/q2*-1;
InChIKeyWFSDFUGAAFFSBV-UHFFFAOYSA-N
MW825.10 g/mol
LogP9.91
Rot. Bonds2

About 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine

4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine (PubChem CID 153433176) has the molecular formula C39H28IrN2OS2Si-2 and a molecular weight of 825.10 g/mol. Its IUPAC name is 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine.

Molecular Properties

Compound Name4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine
PubChem CID153433176
Molecular FormulaC39H28IrN2OS2Si-2
Molecular Weight825.10 g/mol
Exact Mass825.11
IUPAC Name4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESC[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3nccc4sccc34)c21.Cc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir]
InChIInChI=1S/C21H16NOSSi.C18H12NS.Ir/c1-25(2)19-9-4-3-7-16(19)23-17-8-5-6-15(21(17)25)20-14-11-13-24-18(14)10-12-22-20;1-12-8-9-17-15(11-12)13-5-4-6-14(18(13)20-17)16-7-2-3-10-19-16;/h3-5,7-13H,1-2H3;2-5,7-11H,1H3;/q2*-1;
InChIKeyWFSDFUGAAFFSBV-UHFFFAOYSA-N
XLogP9.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.10
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine
CID 88569173
8-[8-([1]Benzothiolo[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]oxy-[1]benzothiolo[3,2-b]pyridine
CID 90250479
3-[6-Butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine
CID 118264511
3-Methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
CID 118264518
4-Methyl-3-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
CID 118264525
3-Methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
CID 118264528
2-Methyl-3-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
CID 118264530
2-Dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine
CID 123150286
2-(2,6-Dimethylphenyl)-7-[3-[3-[2-(2,6-dimethylphenyl)thieno[2,3-c]pyridin-7-yl]-5-phenylphenoxy]-5-phenylphenyl]thieno[2,3-c]pyridine
CID 137538075
2-Phenyl-7-[3-phenyl-5-[3-phenyl-5-(2-phenylthieno[2,3-c]pyridin-7-yl)phenoxy]phenyl]thieno[2,3-c]pyridine
CID 137538115
2-(4-Tert-butylphenyl)-7-[3-[3-[2-(4-tert-butylphenyl)thieno[2,3-c]pyridin-7-yl]-5-(5-methylthiophen-2-yl)phenoxy]-5-(5-methylthiophen-2-yl)phenyl]thieno[2,3-c]pyridine
CID 137538122
2-[6-(5-Methoxythiophen-3-yl)dibenzothiophen-4-yl]pyridine
CID 139509766

Frequently Asked Questions

What is the IUPAC name of 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The IUPAC name of 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine (CID 153433176) is 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine.
What is the SMILES notation for 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The canonical SMILES for 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine is C[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3nccc4sccc34)c21.Cc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir].
What is the InChIKey of 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The InChIKey is WFSDFUGAAFFSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NOSSi.C18H12NS.Ir/c1-25(2)19-9-4-3-7-16(19)23-17-8-5-6-15(21(17)25)20-14-11-13-24-18(14)10-12-22-20;1-12-8-9-17-15(11-12)13-5-4-6-14(18(13)20-17)16-7-2-3-10-19-16;/h3-5,7-13H,1-2H3;2-5,7-11H,1H3;/q2*-1;.
What are the key properties of 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine has a molecular weight of 825.10 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)thieno[3,2-c]pyridine;iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)pyridine is sourced from PubChem (CID 153433176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).