2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium

C35H35IrN3S-2 — CID 154587645

IUPAC2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium
SMILES[2H]C1(c2ccc3c(n2)sc2c[c-]ccc23)CCCCC1.[2H]C1C=NC=C(C([2H])([2H])[2H])C1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc2)c1[2H].[Ir]
InChIInChI=1S/C17H16NS.C12H10N.C6H9N.Ir/c1-2-6-12(7-3-1)15-11-10-14-13-8-4-5-9-16(13)19-17(14)18-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-6-3-2-4-7-5-6;/h4,8-12H,1-3,6-7H2;2-5,7-9H,1H3;4-5H,2-3H2,1H3;/q2*-1;;/i12D;1D3,7D,8D;1D3,2D,3D;
InChIKeyFPWLXHXZWLIKLZ-DFHJEVQRSA-N
MW733.04 g/mol
LogP9.91
Rot. Bonds4

About 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium

2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium (PubChem CID 154587645) has the molecular formula C35H35IrN3S-2 and a molecular weight of 733.04 g/mol. Its IUPAC name is 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium.

Molecular Properties

Compound Name2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium
PubChem CID154587645
Molecular FormulaC35H35IrN3S-2
Molecular Weight733.04 g/mol
Exact Mass733.29
IUPAC Name2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium
SMILES[2H]C1(c2ccc3c(n2)sc2c[c-]ccc23)CCCCC1.[2H]C1C=NC=C(C([2H])([2H])[2H])C1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc2)c1[2H].[Ir]
InChIInChI=1S/C17H16NS.C12H10N.C6H9N.Ir/c1-2-6-12(7-3-1)15-11-10-14-13-8-4-5-9-16(13)19-17(14)18-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-6-3-2-4-7-5-6;/h4,8-12H,1-3,6-7H2;2-5,7-9H,1H3;4-5H,2-3H2,1H3;/q2*-1;;/i12D;1D3,7D,8D;1D3,2D,3D;
InChIKeyFPWLXHXZWLIKLZ-DFHJEVQRSA-N
XLogP9.91
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.04
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium with MolForge

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Related Compounds

8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(1-deuteriocyclohexyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155611154
4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium
CID 162709688
2-ethyl-8-(5-ethyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(5-ethyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;pentakis(iridium);2-(2-methylpropyl)-8-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(1,2,2,6,6-pentadeuteriocyclohexyl)-8-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;pentakis(2-phenyl-5-(trideuteriomethyl)pyridine);2-(1,2,2-trideuteriocyclopentyl)-8-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 159482380
iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 154588177
2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 154588053
[4-[cyclopentyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(trideuteriomethyl)-8-[4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155612518
iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164756834
[4-[cyclohexyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-8-[4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 155610472
CID 159122348
CID 159122348
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162454509
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-(trideuteriomethyl)-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]silane
CID 155608272
[4-[cyclohexyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 155610776

Frequently Asked Questions

What is the IUPAC name of 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium?
The IUPAC name of 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium (CID 154587645) is 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium.
What is the SMILES notation for 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium?
The canonical SMILES for 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium is [2H]C1(c2ccc3c(n2)sc2c[c-]ccc23)CCCCC1.[2H]C1C=NC=C(C([2H])([2H])[2H])C1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc2)c1[2H].[Ir].
What is the InChIKey of 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium?
The InChIKey is FPWLXHXZWLIKLZ-DFHJEVQRSA-N. The full InChI is InChI=1S/C17H16NS.C12H10N.C6H9N.Ir/c1-2-6-12(7-3-1)15-11-10-14-13-8-4-5-9-16(13)19-17(14)18-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-6-3-2-4-7-5-6;/h4,8-12H,1-3,6-7H2;2-5,7-9H,1H3;4-5H,2-3H2,1H3;/q2*-1;;/i12D;1D3,7D,8D;1D3,2D,3D;.
What are the key properties of 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium?
2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium has a molecular weight of 733.04 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium is sourced from PubChem (CID 154587645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).