(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium

C44H41FIrO4-2 — CID 171423694

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium (PubChem CID 171423694) has the molecular formula C44H41FIrO4-2 and a molecular weight of 845.02 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium
• PubChem CID: 171423694
• Molecular Formula: C44H41FIrO4-2
• Molecular Weight: 845.02 g/mol
• Exact Mass: 845.26
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(-c2cc[c-]c(-c3[c-]c4ccccc4c4c3oc3cc(F)ccc34)c2)oc2ccccc12.[Ir]
• InChI: InChI=1S/C31H17FO2.C13H24O2.Ir/c1-18-23-10-4-5-12-27(23)33-30(18)21-9-6-8-19(15-21)26-16-20-7-2-3-11-24(20)29-25-14-13-22(32)17-28(25)34-31(26)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-7,9-15,17H,1H3;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-
• InChIKey: RRRKBKZGRQSKIN-DZTQYQPZSA-N
• XLogP: 12.73
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium (CID 171423694) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(-c2cc[c-]c(-c3[c-]c4ccccc4c4c3oc3cc(F)ccc34)c2)oc2ccccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium?

The InChIKey is RRRKBKZGRQSKIN-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H17FO2.C13H24O2.Ir/c1-18-23-10-4-5-12-27(23)33-30(18)21-9-6-8-19(15-21)26-16-20-7-2-3-11-24(20)29-25-14-13-22(32)17-28(25)34-31(26)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-7,9-15,17H,1H3;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium has a molecular weight of 845.02 g/mol, XLogP of 12.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium is sourced from PubChem (CID 171423694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).