bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C119H118Ir4N12O12-4 — CID 160991209

About bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 160991209) has the molecular formula C119H118Ir4N12O12-4 and a molecular weight of 2677.19 g/mol. Its IUPAC name is bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 160991209
• Molecular Formula: C119H118Ir4N12O12-4
• Molecular Weight: 2677.19 g/mol
• Exact Mass: 2678.75
• IUPAC Name: bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3ccccc23)c2oc3nc(C)ccc3c2c1.Cc1[c-]c(-c2ncnc3ccccc23)c2oc3nc(C)ccc3c2c1.Cc1[c-]c(-c2ncnc3ccccc23)c2oc3nc(C)ccc3c2c1.Cc1ccc2c(n1)oc1c(-c3ncnc4ccccc34)[c-]ccc12.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C21H14N3O.C20H12N3O.2C13H24O2.2C5H8O2.4Ir/c3*1-12-9-16-14-8-7-13(2)24-21(14)25-20(16)17(10-12)19-15-5-3-4-6-18(15)22-11-23-19;1-12-9-10-14-13-6-4-7-16(19(13)24-20(14)23-12)18-15-5-2-3-8-17(15)21-11-22-18;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-4(6)3-5(2)7;;;;/h3*3-9,11H,1-2H3;2-6,8-11H,1H3;2*9-11,14H,5-8H2,1-4H3;2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: YUYFXRMLNVLRPP-UHFFFAOYSA-N
• XLogP: 29.53
• TPSA: 356.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2677.19
LogP ≤ 5	29.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 160991209) is bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3ccccc23)c2oc3nc(C)ccc3c2c1.Cc1[c-]c(-c2ncnc3ccccc23)c2oc3nc(C)ccc3c2c1.Cc1[c-]c(-c2ncnc3ccccc23)c2oc3nc(C)ccc3c2c1.Cc1ccc2c(n1)oc1c(-c3ncnc4ccccc34)[c-]ccc12.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is YUYFXRMLNVLRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H14N3O.C20H12N3O.2C13H24O2.2C5H8O2.4Ir/c3*1-12-9-16-14-8-7-13(2)24-21(14)25-20(16)17(10-12)19-15-5-3-4-6-18(15)22-11-23-19;1-12-9-10-14-13-6-4-7-16(19(13)24-20(14)23-12)18-15-5-2-3-8-17(15)21-11-22-18;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-4(6)3-5(2)7;;;;/h3*3-9,11H,1-2H3;2-6,8-11H,1H3;2*9-11,14H,5-8H2,1-4H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 2677.19 g/mol, XLogP of 29.53, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 160991209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).