6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol

C33H41IrN2O3S- — CID 153433065

IUPAC6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.[2H]C([2H])([2H])N1c2cc[c-]c(-c3nccc4sccc34)c2Oc2c1ccc(C)c2C.[Ir]
InChIInChI=1S/C22H17N2OS.C11H24O2.Ir/c1-13-7-8-18-21(14(13)2)25-22-16(5-4-6-17(22)24(18)3)20-15-10-12-26-19(15)9-11-23-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4,6-12H,1-3H3;8-9,12-13H,7H2,1-6H3;/q-1;;/i3D3;;
InChIKeyYLVHJGARSSFYFF-RNHVAZJGSA-N
MW741.00 g/mol
LogP8.44
Rot. Bonds4

About 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol

6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 153433065) has the molecular formula C33H41IrN2O3S- and a molecular weight of 741.00 g/mol. Its IUPAC name is 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID153433065
Molecular FormulaC33H41IrN2O3S-
Molecular Weight741.00 g/mol
Exact Mass741.27
IUPAC Name6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.[2H]C([2H])([2H])N1c2cc[c-]c(-c3nccc4sccc34)c2Oc2c1ccc(C)c2C.[Ir]
InChIInChI=1S/C22H17N2OS.C11H24O2.Ir/c1-13-7-8-18-21(14(13)2)25-22-16(5-4-6-17(22)24(18)3)20-15-10-12-26-19(15)9-11-23-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4,6-12H,1-3H3;8-9,12-13H,7H2,1-6H3;/q-1;;/i3D3;;
InChIKeyYLVHJGARSSFYFF-RNHVAZJGSA-N
XLogP8.44
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.00
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol with MolForge

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Related Compounds

1-(2H-dibenzo-p-dioxin-2-id-1-yl)isoquinoline;6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;2-(9,9-diphenyl-2H-fluoren-2-id-1-yl)pyridine;tetrakis(iridium);pent-2-ene-2,4-diol;2-(6-pyridin-4-yl-2,9-dihydrofluoren-2-id-1-yl)pyridine;4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;2,2,6,6-tetramethylhept-3-ene-3,5-diol
CID 162299135
4-[2-(4-Methylidene-2-thieno[3,2-c]pyridin-6-ylchromen-6-yl)oxyethyl]morpholine
CID 89115594
10-(3-Isoquinolin-1-yl-4-methylphenyl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine
CID 117802674
N-[6-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 136353106
N-[6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 136415532
(NE)-N-[6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 136487855
(NZ)-N-[6-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 136503328
(NZ)-N-[6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 136503331
6-[2-(2,6-Dimethyl-morpholin-4-yl)-ethoxy]-2-thieno[3,2-c]pyridin-6-yl-chromen-4-one oxime, hydrochloride
CID 137187585
N-[6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;hydrochloride
CID 140221219
6-[2-[(2R)-2,6-dimethylmorpholin-4-yl]ethoxy]-2-thieno[3,2-c]pyridin-6-ylchromen-4-imine
CID 144177913
6-[6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-2H-chromen-2-yl]thieno[3,2-c]pyridine
CID 144177934

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol (CID 153433065) is 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.[2H]C([2H])([2H])N1c2cc[c-]c(-c3nccc4sccc34)c2Oc2c1ccc(C)c2C.[Ir].
What is the InChIKey of 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is YLVHJGARSSFYFF-RNHVAZJGSA-N. The full InChI is InChI=1S/C22H17N2OS.C11H24O2.Ir/c1-13-7-8-18-21(14(13)2)25-22-16(5-4-6-17(22)24(18)3)20-15-10-12-26-19(15)9-11-23-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4,6-12H,1-3H3;8-9,12-13H,7H2,1-6H3;/q-1;;/i3D3;;.
What are the key properties of 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 741.00 g/mol, XLogP of 8.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-thieno[3,2-c]pyridin-4-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 153433065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).