2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium

C35H23IrN5O3 — CID 162457785

IUPAC2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium
SMILESCN1c2ccccc2N(c2oc3occ(-c4ccccn4)c3[n+]2C)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.[Ir]
InChIInChI=1S/C35H23N5O3.Ir/c1-38-27-14-4-5-15-28(27)40(35-39(2)32-25(20-42-34(32)43-35)26-13-7-8-17-36-26)33-29(38)18-21-10-9-12-23(31(21)37-33)24-19-41-30-16-6-3-11-22(24)30;/h3-18,20H,1-2H3;
InChIKeyGDFAUTKXGRVBAK-UHFFFAOYSA-N
MW753.82 g/mol
LogP8.22
Rot. Bonds3

About 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium

2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium (PubChem CID 162457785) has the molecular formula C35H23IrN5O3 and a molecular weight of 753.82 g/mol. Its IUPAC name is 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium.

Molecular Properties

Compound Name2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium
PubChem CID162457785
Molecular FormulaC35H23IrN5O3
Molecular Weight753.82 g/mol
Exact Mass754.14
IUPAC Name2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium
SMILESCN1c2ccccc2N(c2oc3occ(-c4ccccn4)c3[n+]2C)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.[Ir]
InChIInChI=1S/C35H23N5O3.Ir/c1-38-27-14-4-5-15-28(27)40(35-39(2)32-25(20-42-34(32)43-35)26-13-7-8-17-36-26)33-29(38)18-21-10-9-12-23(31(21)37-33)24-19-41-30-16-6-3-11-22(24)30;/h3-18,20H,1-2H3;
InChIKeyGDFAUTKXGRVBAK-UHFFFAOYSA-N
XLogP8.22
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.82
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium?
The IUPAC name of 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium (CID 162457785) is 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium.
What is the SMILES notation for 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium?
The canonical SMILES for 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium is CN1c2ccccc2N(c2oc3occ(-c4ccccn4)c3[n+]2C)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.[Ir].
What is the InChIKey of 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium?
The InChIKey is GDFAUTKXGRVBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N5O3.Ir/c1-38-27-14-4-5-15-28(27)40(35-39(2)32-25(20-42-34(32)43-35)26-13-7-8-17-36-26)33-29(38)18-21-10-9-12-23(31(21)37-33)24-19-41-30-16-6-3-11-22(24)30;/h3-18,20H,1-2H3;.
What are the key properties of 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium?
2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium has a molecular weight of 753.82 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium is sourced from PubChem (CID 162457785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).