3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium

C38H46F3IrN2O2- — CID 157085145

About 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium

3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium (PubChem CID 157085145) has the molecular formula C38H46F3IrN2O2- and a molecular weight of 812.01 g/mol. Its IUPAC name is 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium.

Molecular Properties

• Compound Name: 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium
• PubChem CID: 157085145
• Molecular Formula: C38H46F3IrN2O2-
• Molecular Weight: 812.01 g/mol
• Exact Mass: 812.31
• IUPAC Name: 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium
• SMILES: CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C25H22F3N2.C13H24O2.Ir/c1-15-11-16(2)13-17(12-15)23-21-7-8-22-20(19(21)9-10-29-23)6-5-18(30-22)14-24(3,4)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12H,14H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1
• InChIKey: OAPBTGDXIRPEHH-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	10.87
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium?

The IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium (CID 157085145) is 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium.

What is the SMILES notation for 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium?

The canonical SMILES for 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium is CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.[Ir].

What is the InChIKey of 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium?

The InChIKey is OAPBTGDXIRPEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N2.C13H24O2.Ir/c1-15-11-16(2)13-17(12-15)23-21-7-8-22-20(19(21)9-10-29-23)6-5-18(30-22)14-24(3,4)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12H,14H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;.

What are the key properties of 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium?

3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium has a molecular weight of 812.01 g/mol, XLogP of 10.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;iridium is sourced from PubChem (CID 157085145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).