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

C28H23IrN3O-2 — CID 154587742

IUPAC2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine
SMILESC1=CC[CH-]C(c2ccccn2)=C1.[2H]/C=C([2H])\C([2H])=N/C(=C/[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir]
InChIInChI=1S/C17H13N2O.C11H10N.Ir/c1-4-10-18-12(3)13-6-5-7-14-15-9-8-11(2)19-17(15)20-16(13)14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10H,1,3H2,2H3;1-2,4-9H,3H2;/q2*-1;/b18-10-;;/i1D,2D3,3D,4D,10D;;/b4-1-,12-3+,18-10-;;
InChIKeyBSBBTWZQVSZXHI-XLENALSWSA-N
MW616.77 g/mol
LogP6.94
Rot. Bonds5

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

2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine (PubChem CID 154587742) has the molecular formula C28H23IrN3O-2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine
PubChem CID154587742
Molecular FormulaC28H23IrN3O-2
Molecular Weight616.77 g/mol
Exact Mass617.19
IUPAC Name2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine
SMILESC1=CC[CH-]C(c2ccccn2)=C1.[2H]/C=C([2H])\C([2H])=N/C(=C/[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir]
InChIInChI=1S/C17H13N2O.C11H10N.Ir/c1-4-10-18-12(3)13-6-5-7-14-15-9-8-11(2)19-17(15)20-16(13)14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10H,1,3H2,2H3;1-2,4-9H,3H2;/q2*-1;/b18-10-;;/i1D,2D3,3D,4D,10D;;/b4-1-,12-3+,18-10-;;
InChIKeyBSBBTWZQVSZXHI-XLENALSWSA-N
XLogP6.94
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 56.94
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine (CID 154587742) is 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine is C1=CC[CH-]C(c2ccccn2)=C1.[2H]/C=C([2H])\C([2H])=N/C(=C/[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir].
What is the InChIKey of 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine?
The InChIKey is BSBBTWZQVSZXHI-XLENALSWSA-N. The full InChI is InChI=1S/C17H13N2O.C11H10N.Ir/c1-4-10-18-12(3)13-6-5-7-14-15-9-8-11(2)19-17(15)20-16(13)14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10H,1,3H2,2H3;1-2,4-9H,3H2;/q2*-1;/b18-10-;;/i1D,2D3,3D,4D,10D;;/b4-1-,12-3+,18-10-;;.
What are the key properties of 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine?
2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine has a molecular weight of 616.77 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-ylpyridine;iridium;1,2,3-trideuterio-N-[2-deuterio-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]ethenyl]prop-2-en-1-imine is sourced from PubChem (CID 154587742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).