2-hexa-1,5-dien-2-yl-5-methylpyridine;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

C29H27IrN3O-2 — CID 154587916

IUPAC2-hexa-1,5-dien-2-yl-5-methylpyridine;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
SMILESC=CC[CH-]C(=C)c1ccc(C)cn1.[2H]/C=C([2H])/C([2H])=N\C(=C\[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir]
InChIInChI=1S/C17H13N2O.C12H14N.Ir/c1-4-10-18-12(3)13-6-5-7-14-15-9-8-11(2)19-17(15)20-16(13)14;1-4-5-6-11(3)12-8-7-10(2)9-13-12;/h4-5,7-10H,1,3H2,2H3;4,6-9H,1,3,5H2,2H3;/q2*-1;/b18-10-;;/i1D,2D3,3D,4D,10D;;/b4-1+,12-3+,18-10-;;
InChIKeyRGDSAHLLTMQOCM-UAJIYHRXSA-N
MW632.81 g/mol
LogP7.50
Rot. Bonds8

About 2-hexa-1,5-dien-2-yl-5-methylpyridine;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-hexa-1,5-dien-2-yl-5-methylpyridine;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 154587916) has the molecular formula C29H27IrN3O-2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-hexa-1,5-dien-2-yl-5-methylpyridine;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-hexa-1,5-dien-2-yl-5-methylpyridine;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 CID154587916
Molecular FormulaC29H27IrN3O-2
Molecular Weight632.81 g/mol
Exact Mass633.22
IUPAC Name2-hexa-1,5-dien-2-yl-5-methylpyridine;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
SMILESC=CC[CH-]C(=C)c1ccc(C)cn1.[2H]/C=C([2H])/C([2H])=N\C(=C\[2H])c1[c-]ccc2c1oc1nc(C([2H])([2H])[2H])ccc12.[Ir]
InChIInChI=1S/C17H13N2O.C12H14N.Ir/c1-4-10-18-12(3)13-6-5-7-14-15-9-8-11(2)19-17(15)20-16(13)14;1-4-5-6-11(3)12-8-7-10(2)9-13-12;/h4-5,7-10H,1,3H2,2H3;4,6-9H,1,3,5H2,2H3;/q2*-1;/b18-10-;;/i1D,2D3,3D,4D,10D;;/b4-1+,12-3+,18-10-;;
InChIKeyRGDSAHLLTMQOCM-UAJIYHRXSA-N
XLogP7.50
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.50
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 2-hexa-1,5-dien-2-yl-5-methylpyridine;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-hexa-1,5-dien-2-yl-5-methylpyridine;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 154587916) is 2-hexa-1,5-dien-2-yl-5-methylpyridine;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-hexa-1,5-dien-2-yl-5-methylpyridine;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-hexa-1,5-dien-2-yl-5-methylpyridine;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 C=CC[CH-]C(=C)c1ccc(C)cn1.[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-hexa-1,5-dien-2-yl-5-methylpyridine;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 RGDSAHLLTMQOCM-UAJIYHRXSA-N. The full InChI is InChI=1S/C17H13N2O.C12H14N.Ir/c1-4-10-18-12(3)13-6-5-7-14-15-9-8-11(2)19-17(15)20-16(13)14;1-4-5-6-11(3)12-8-7-10(2)9-13-12;/h4-5,7-10H,1,3H2,2H3;4,6-9H,1,3,5H2,2H3;/q2*-1;/b18-10-;;/i1D,2D3,3D,4D,10D;;/b4-1+,12-3+,18-10-;;.
What are the key properties of 2-hexa-1,5-dien-2-yl-5-methylpyridine;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-hexa-1,5-dien-2-yl-5-methylpyridine;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 632.81 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-1,5-dien-2-yl-5-methylpyridine;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 154587916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).