3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium

C29H27IrN3O-2 — CID 154587661

IUPAC3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium
SMILESC=CC[CH-]C(=C)c1ccccn1.[2H]/C=C(/N=C\C(=C\[2H])C([2H])([2H])[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir]
InChIInChI=1S/C18H15N2O.C11H12N.Ir/c1-11(2)10-19-13(4)14-6-5-7-15-16-9-8-12(3)20-18(16)21-17(14)15;1-3-4-7-10(2)11-8-5-6-9-12-11;/h5,7-10H,1,4H2,2-3H3;3,5-9H,1-2,4H2;/q2*-1;/b19-10-;;/i1D,2D3,3D3,4D;;/b11-1+,13-4+,19-10-;;
InChIKeyINAUVYKTGIKWGU-VMQGOTMQSA-N
MW633.82 g/mol
LogP7.58
Rot. Bonds9

About 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium

3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium (PubChem CID 154587661) has the molecular formula C29H27IrN3O-2 and a molecular weight of 633.82 g/mol. Its IUPAC name is 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium.

Molecular Properties

Compound Name3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium
PubChem CID154587661
Molecular FormulaC29H27IrN3O-2
Molecular Weight633.82 g/mol
Exact Mass634.23
IUPAC Name3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium
SMILESC=CC[CH-]C(=C)c1ccccn1.[2H]/C=C(/N=C\C(=C\[2H])C([2H])([2H])[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir]
InChIInChI=1S/C18H15N2O.C11H12N.Ir/c1-11(2)10-19-13(4)14-6-5-7-15-16-9-8-12(3)20-18(16)21-17(14)15;1-3-4-7-10(2)11-8-5-6-9-12-11;/h5,7-10H,1,4H2,2-3H3;3,5-9H,1-2,4H2;/q2*-1;/b19-10-;;/i1D,2D3,3D3,4D;;/b11-1+,13-4+,19-10-;;
InChIKeyINAUVYKTGIKWGU-VMQGOTMQSA-N
XLogP7.58
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium?
The IUPAC name of 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium (CID 154587661) is 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium.
What is the SMILES notation for 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium?
The canonical SMILES for 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium is C=CC[CH-]C(=C)c1ccccn1.[2H]/C=C(/N=C\C(=C\[2H])C([2H])([2H])[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir].
What is the InChIKey of 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium?
The InChIKey is INAUVYKTGIKWGU-VMQGOTMQSA-N. The full InChI is InChI=1S/C18H15N2O.C11H12N.Ir/c1-11(2)10-19-13(4)14-6-5-7-15-16-9-8-12(3)20-18(16)21-17(14)15;1-3-4-7-10(2)11-8-5-6-9-12-11;/h5,7-10H,1,4H2,2-3H3;3,5-9H,1-2,4H2;/q2*-1;/b19-10-;;/i1D,2D3,3D3,4D;;/b11-1+,13-4+,19-10-;;.
What are the key properties of 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium?
3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium has a molecular weight of 633.82 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]-2-(trideuteriomethyl)prop-2-en-1-imine;2-hexa-1,5-dien-2-ylpyridine;iridium is sourced from PubChem (CID 154587661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).