(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium

C41H45BFIrN4O3- — CID 171745994

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium (PubChem CID 171745994) has the molecular formula C41H45BFIrN4O3- and a molecular weight of 863.86 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium
• PubChem CID: 171745994
• Molecular Formula: C41H45BFIrN4O3-
• Molecular Weight: 863.86 g/mol
• Exact Mass: 864.32
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium
• SMILES: CC1=NB(c2c(F)cc3c(oc4c(-c5[c-]c(C)cc(C)c5)ncnc43)c2-c2ccccc2)N=C1C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C28H21BFN4O.C13H24O2.Ir/c1-15-10-16(2)12-20(11-15)25-28-26(32-14-31-25)21-13-22(30)24(29-33-17(3)18(4)34-29)23(27(21)35-28)19-8-6-5-7-9-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-11,13-14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: WGUMSZWZGPTVOM-DZTQYQPZSA-N
• XLogP: 9.76
• TPSA: 100.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.86
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium (CID 171745994) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium is CC1=NB(c2c(F)cc3c(oc4c(-c5[c-]c(C)cc(C)c5)ncnc43)c2-c2ccccc2)N=C1C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium?

The InChIKey is WGUMSZWZGPTVOM-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H21BFN4O.C13H24O2.Ir/c1-15-10-16(2)12-20(11-15)25-28-26(32-14-31-25)21-13-22(30)24(29-33-17(3)18(4)34-29)23(27(21)35-28)19-8-6-5-7-9-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-11,13-14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium has a molecular weight of 863.86 g/mol, XLogP of 9.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium is sourced from PubChem (CID 171745994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).