3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)

C29H24IrN3O — CID 154588155

IUPAC3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)
SMILES[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[2H]c1ccnc(C(=C)/[C-]=C\C=C)c1[2H].[Ir+3]
InChIInChI=1S/C18H14N2O.C11H10N.Ir/c1-11(2)7-10-16(19)15-6-4-5-13-14-9-8-12(3)20-18(14)21-17(13)15;1-3-4-7-10(2)11-8-5-6-9-12-11;/h4-5,7-10H,1H2,2-3H3;3-6,8-9H,1-2H2;/q-2;-1;+3/b10-7-;;/i2D3,3D3,7D,10D;5D,8D;
InChIKeyXCUKQDGGPJEWJB-XLTPPKJYSA-N
MW632.81 g/mol
LogP7.22
Rot. Bonds8

About 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)

3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+) (PubChem CID 154588155) has the molecular formula C29H24IrN3O and a molecular weight of 632.81 g/mol. Its IUPAC name is 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+).

Molecular Properties

Compound Name3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)
PubChem CID154588155
Molecular FormulaC29H24IrN3O
Molecular Weight632.81 g/mol
Exact Mass633.22
IUPAC Name3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)
SMILES[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[2H]c1ccnc(C(=C)/[C-]=C\C=C)c1[2H].[Ir+3]
InChIInChI=1S/C18H14N2O.C11H10N.Ir/c1-11(2)7-10-16(19)15-6-4-5-13-14-9-8-12(3)20-18(14)21-17(13)15;1-3-4-7-10(2)11-8-5-6-9-12-11;/h4-5,7-10H,1H2,2-3H3;3-6,8-9H,1-2H2;/q-2;-1;+3/b10-7-;;/i2D3,3D3,7D,10D;5D,8D;
InChIKeyXCUKQDGGPJEWJB-XLTPPKJYSA-N
XLogP7.22
TPSA61.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)?
The IUPAC name of 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+) (CID 154588155) is 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+).
What is the SMILES notation for 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)?
The canonical SMILES for 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+) is [2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[2H]c1ccnc(C(=C)/[C-]=C\C=C)c1[2H].[Ir+3].
What is the InChIKey of 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)?
The InChIKey is XCUKQDGGPJEWJB-XLTPPKJYSA-N. The full InChI is InChI=1S/C18H14N2O.C11H10N.Ir/c1-11(2)7-10-16(19)15-6-4-5-13-14-9-8-12(3)20-18(14)21-17(13)15;1-3-4-7-10(2)11-8-5-6-9-12-11;/h4-5,7-10H,1H2,2-3H3;3-6,8-9H,1-2H2;/q-2;-1;+3/b10-7-;;/i2D3,3D3,7D,10D;5D,8D;.
What are the key properties of 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+)?
3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+) has a molecular weight of 632.81 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-2-hexa-1,3,5-trien-2-ylpyridine;[(2Z)-2,3-dideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide;iridium(3+) is sourced from PubChem (CID 154588155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).