(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium

C37H46F2IrNO2Si- — CID 155620493

About (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium

(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium (PubChem CID 155620493) has the molecular formula C37H46F2IrNO2Si- and a molecular weight of 795.08 g/mol. Its IUPAC name is (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium
• PubChem CID: 155620493
• Molecular Formula: C37H46F2IrNO2Si-
• Molecular Weight: 795.08 g/mol
• Exact Mass: 795.29
• IUPAC Name: (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium
• SMILES: CCC(CC)C(=O)/C(F)=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(F)c([Si](C)(C)C)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C24H23FNSi.C13H23FO2.Ir/c1-15-12-16(2)14-17(13-15)24-21-7-6-20-18(19(21)10-11-26-24)8-9-22(23(20)25)27(3,4)5;1-5-9(6-2)12(15)11(14)13(16)10(7-3)8-4;/h6-13H,1-5H3;9-10,15H,5-8H2,1-4H3;/q-1;;/b;12-11+
• InChIKey: MWAKPRHWQYTFGC-ITTKMUPFSA-N
• XLogP: 10.32
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.08
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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 (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

The IUPAC name of (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium (CID 155620493) is (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium.

What is the SMILES notation for (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

The canonical SMILES for (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium is CCC(CC)C(=O)/C(F)=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(F)c([Si](C)(C)C)ccc23)cc(C)c1.[Ir].

What is the InChIKey of (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

The InChIKey is MWAKPRHWQYTFGC-ITTKMUPFSA-N. The full InChI is InChI=1S/C24H23FNSi.C13H23FO2.Ir/c1-15-12-16(2)14-17(13-15)24-21-7-6-20-18(19(21)10-11-26-24)8-9-22(23(20)25)27(3,4)5;1-5-9(6-2)12(15)11(14)13(16)10(7-3)8-4;/h6-13H,1-5H3;9-10,15H,5-8H2,1-4H3;/q-1;;/b;12-11+;.

What are the key properties of (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium has a molecular weight of 795.08 g/mol, XLogP of 10.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;iridium is sourced from PubChem (CID 155620493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).