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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine

C31H31IrN3O-2 — CID 154587845

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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine
SMILES[2H]/C=C(/N=C\C(=C\[2H])C([2H])([2H])[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[2H]C([2H])([2H])C(=C)C[CH-]C(=C)c1ccc(C([2H])([2H])[2H])cn1.[Ir]
InChIInChI=1S/C18H15N2O.C13H16N.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;1-10(2)5-7-12(4)13-8-6-11(3)9-14-13;/h5,7-10H,1,4H2,2-3H3;6-9H,1,4-5H2,2-3H3;/q2*-1;/b19-10-;;/i1D,2D3,3D3,4D;2D3,3D3;/b11-1+,13-4+,19-10-;;
InChIKeyAVTIFGCRKHGCOS-JHFWZRKVSA-N
MW667.91 g/mol
LogP8.28
Rot. Bonds11

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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine

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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine (PubChem CID 154587845) has the molecular formula C31H31IrN3O-2 and a molecular weight of 667.91 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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine.

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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine
PubChem CID154587845
Molecular FormulaC31H31IrN3O-2
Molecular Weight667.91 g/mol
Exact Mass668.30
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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine
SMILES[2H]/C=C(/N=C\C(=C\[2H])C([2H])([2H])[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[2H]C([2H])([2H])C(=C)C[CH-]C(=C)c1ccc(C([2H])([2H])[2H])cn1.[Ir]
InChIInChI=1S/C18H15N2O.C13H16N.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;1-10(2)5-7-12(4)13-8-6-11(3)9-14-13;/h5,7-10H,1,4H2,2-3H3;6-9H,1,4-5H2,2-3H3;/q2*-1;/b19-10-;;/i1D,2D3,3D3,4D;2D3,3D3;/b11-1+,13-4+,19-10-;;
InChIKeyAVTIFGCRKHGCOS-JHFWZRKVSA-N
XLogP8.28
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.91
LogP ≤ 58.28
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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine?
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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine (CID 154587845) 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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine.
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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine?
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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine is [2H]/C=C(/N=C\C(=C\[2H])C([2H])([2H])[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[2H]C([2H])([2H])C(=C)C[CH-]C(=C)c1ccc(C([2H])([2H])[2H])cn1.[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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine?
The InChIKey is AVTIFGCRKHGCOS-JHFWZRKVSA-N. The full InChI is InChI=1S/C18H15N2O.C13H16N.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;1-10(2)5-7-12(4)13-8-6-11(3)9-14-13;/h5,7-10H,1,4H2,2-3H3;6-9H,1,4-5H2,2-3H3;/q2*-1;/b19-10-;;/i1D,2D3,3D3,4D;2D3,3D3;/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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine?
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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine has a molecular weight of 667.91 g/mol, XLogP of 8.28, 11 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;iridium;5-(trideuteriomethyl)-2-[5-(trideuteriomethyl)hexa-1,5-dien-2-yl]pyridine is sourced from PubChem (CID 154587845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).