(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium

C59H81FIrNO2Si- — CID 155620495

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium (PubChem CID 155620495) has the molecular formula C59H81FIrNO2Si- and a molecular weight of 1075.60 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium
• PubChem CID: 155620495
• Molecular Formula: C59H81FIrNO2Si-
• Molecular Weight: 1075.60 g/mol
• Exact Mass: 1075.57
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2c(C)[c-]c(-c3nccc4c3ccc3c(F)c([Si](C)(C)C)ccc34)cc21.[Ir]
• InChI: InChI=1S/C46H57FNSi.C13H24O2.Ir/c1-7-9-11-13-15-19-28-46(29-20-16-14-12-10-8-2)40-22-18-17-21-39(40)43-33(3)31-34(32-41(43)46)45-38-24-23-37-35(36(38)27-30-48-45)25-26-42(44(37)47)49(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h17-18,21-27,30,32H,7-16,19-20,28-29H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: MCSUMWADJBKAAU-DZTQYQPZSA-N
• XLogP: 17.48
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.60
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium (CID 155620495) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2c(C)[c-]c(-c3nccc4c3ccc3c(F)c([Si](C)(C)C)ccc34)cc21.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

The InChIKey is MCSUMWADJBKAAU-DZTQYQPZSA-N. The full InChI is InChI=1S/C46H57FNSi.C13H24O2.Ir/c1-7-9-11-13-15-19-28-46(29-20-16-14-12-10-8-2)40-22-18-17-21-39(40)43-33(3)31-34(32-41(43)46)45-38-24-23-37-35(36(38)27-30-48-45)25-26-42(44(37)47)49(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h17-18,21-27,30,32H,7-16,19-20,28-29H2,1-6H3;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;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium has a molecular weight of 1075.60 g/mol, XLogP of 17.48, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-fluoro-4-(4-methyl-9,9-dioctyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinolin-8-yl]-trimethylsilane;iridium is sourced from PubChem (CID 155620495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).