iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine

C31H28IrN2S-2 — CID 170518880

IUPACiridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3c4c(sc23)CCCC4)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H20NS.C11H8N.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5,7,10-13H,3-4,6,9H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyDZDYZFDJTRJXRX-UHFFFAOYSA-N
MW652.86 g/mol
LogP8.31
Rot. Bonds3

About iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine

iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine (PubChem CID 170518880) has the molecular formula C31H28IrN2S-2 and a molecular weight of 652.86 g/mol. Its IUPAC name is iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine
PubChem CID170518880
Molecular FormulaC31H28IrN2S-2
Molecular Weight652.86 g/mol
Exact Mass653.16
IUPAC Nameiridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3c4c(sc23)CCCC4)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H20NS.C11H8N.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5,7,10-13H,3-4,6,9H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyDZDYZFDJTRJXRX-UHFFFAOYSA-N
XLogP8.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 170518801
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 164832449
iridium;2-phenyl-5-propan-2-ylpyridine;trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-3-yl)silane
CID 155608718
iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169039112
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575790
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828653
iridium;2-phenyl-4-propan-2-ylpyridine;2-pyridin-2-ylphenol
CID 168799288
[6-(4-cyclopentyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine
CID 155608345
4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 167425364
[6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine
CID 155608738
iridium;trimethyl-[3-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-4-yl]germane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832333

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine?
The IUPAC name of iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine (CID 170518880) is iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine.
What is the SMILES notation for iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine?
The canonical SMILES for iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine is CC(C)c1ccnc(-c2[c-]ccc3c4c(sc23)CCCC4)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine?
The InChIKey is DZDYZFDJTRJXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NS.C11H8N.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5,7,10-13H,3-4,6,9H2,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine?
iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine has a molecular weight of 652.86 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine is sourced from PubChem (CID 170518880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).