3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium

C36H50IrN3O2- — CID 153433182

IUPAC3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium
SMILESCCC(CC)C(O)CC(O)C(CC)CC.CN1c2ccccc2N(C)c2c(-c3cc4c(cn3)CCCC4)[c-]ccc21.[Ir]
InChIInChI=1S/C23H22N3.C13H28O2.Ir/c1-25-20-11-5-6-12-21(20)26(2)23-18(10-7-13-22(23)25)19-14-16-8-3-4-9-17(16)15-24-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-7,11-15H,3-4,8-9H2,1-2H3;10-15H,5-9H2,1-4H3;/q-1;;
InChIKeyDKHDATBVUYSDLQ-UHFFFAOYSA-N
MW749.03 g/mol
LogP8.24
Rot. Bonds9

About 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium

3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium (PubChem CID 153433182) has the molecular formula C36H50IrN3O2- and a molecular weight of 749.03 g/mol. Its IUPAC name is 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium.

Molecular Properties

Compound Name3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium
PubChem CID153433182
Molecular FormulaC36H50IrN3O2-
Molecular Weight749.03 g/mol
Exact Mass749.35
IUPAC Name3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium
SMILESCCC(CC)C(O)CC(O)C(CC)CC.CN1c2ccccc2N(C)c2c(-c3cc4c(cn3)CCCC4)[c-]ccc21.[Ir]
InChIInChI=1S/C23H22N3.C13H28O2.Ir/c1-25-20-11-5-6-12-21(20)26(2)23-18(10-7-13-22(23)25)19-14-16-8-3-4-9-17(16)15-24-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-7,11-15H,3-4,8-9H2,1-2H3;10-15H,5-9H2,1-4H3;/q-1;;
InChIKeyDKHDATBVUYSDLQ-UHFFFAOYSA-N
XLogP8.24
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,10-dimethyl-1-pyridin-2-yl-2H-phenazin-2-ide;5-fluoropyridine-2-carboxylic acid;iridium
CID 153433087
3,4-dimethyl-2-phenylpyridine;tris(iridium);3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine;tris(5-phenyl-2-phenylpyridine);3,4,5-trimethyl-2-phenylpyridine
CID 163985331
5-methyl-11,12-dihydro-10H-benzo[b][1]benzazocine
CID 58892341
(1R)-1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-methyl-3-pyridinyl]propan-1-ol
CID 124501642
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)hexan-3-ol
CID 166262814
bis(5-ethyl-2-phenylpyridine);iridium;methanol
CID 165162090
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
CID 176873909
CID 176873909
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 11726069
3-(5,5,8,8-tetramethylnaphthalen-1-yl)-5,6,7,8-tetrahydroisoquinoline
CID 171590547
3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 59465173

Frequently Asked Questions

What is the IUPAC name of 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium?
The IUPAC name of 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium (CID 153433182) is 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium.
What is the SMILES notation for 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium?
The canonical SMILES for 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium is CCC(CC)C(O)CC(O)C(CC)CC.CN1c2ccccc2N(C)c2c(-c3cc4c(cn3)CCCC4)[c-]ccc21.[Ir].
What is the InChIKey of 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium?
The InChIKey is DKHDATBVUYSDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3.C13H28O2.Ir/c1-25-20-11-5-6-12-21(20)26(2)23-18(10-7-13-22(23)25)19-14-16-8-3-4-9-17(16)15-24-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-7,11-15H,3-4,8-9H2,1-2H3;10-15H,5-9H2,1-4H3;/q-1;;.
What are the key properties of 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium?
3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium has a molecular weight of 749.03 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethylnonane-4,6-diol;5,10-dimethyl-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)-2H-phenazin-2-ide;iridium is sourced from PubChem (CID 153433182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).