(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium

C38H33FIrNO3- — CID 167354555

About (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium

(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium (PubChem CID 167354555) has the molecular formula C38H33FIrNO3- and a molecular weight of 762.90 g/mol. Its IUPAC name is (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium.

Molecular Properties

• Compound Name: (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
• PubChem CID: 167354555
• Molecular Formula: C38H33FIrNO3-
• Molecular Weight: 762.90 g/mol
• Exact Mass: 763.21
• IUPAC Name: (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
• SMILES: Fc1ccc2c(c1)oc1c(-c3[c-]ccc4ccccc34)nc3ccccc3c12.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir]
• InChI: InChI=1S/C25H13FNO.C13H20O2.Ir/c26-16-12-13-20-22(14-16)28-25-23(20)19-9-3-4-11-21(19)27-24(25)18-10-5-7-15-6-1-2-8-17(15)18;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h1-9,11-14H;9-11,14H,1-8H2;/q-1;;/b;12-9-
• InChIKey: XPUSPGRAYIAUTP-DZTQYQPZSA-N
• XLogP: 10.27
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	10.27
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)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

The IUPAC name of (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium (CID 167354555) is (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium.

What is the SMILES notation for (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

The canonical SMILES for (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium is Fc1ccc2c(c1)oc1c(-c3[c-]ccc4ccccc34)nc3ccccc3c12.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir].

What is the InChIKey of (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

The InChIKey is XPUSPGRAYIAUTP-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H13FNO.C13H20O2.Ir/c26-16-12-13-20-22(14-16)28-25-23(20)19-9-3-4-11-21(19)27-24(25)18-10-5-7-15-6-1-2-8-17(15)18;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h1-9,11-14H;9-11,14H,1-8H2;/q-1;;/b;12-9-;.

What are the key properties of (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium has a molecular weight of 762.90 g/mol, XLogP of 10.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium is sourced from PubChem (CID 167354555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).