(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium

C37H43F3IrNO2- — CID 154589437

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium (PubChem CID 154589437) has the molecular formula C37H43F3IrNO2- and a molecular weight of 782.97 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
• PubChem CID: 154589437
• Molecular Formula: C37H43F3IrNO2-
• Molecular Weight: 782.97 g/mol
• Exact Mass: 783.29
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H15F3N.C15H28O2.Ir/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22(23,24)25)4-6-18(15)19(20)7-8-26-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: LVYMVMSEAHOINF-SWPBDETKSA-N
• XLogP: 11.14
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.97
LogP ≤ 5	11.14
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': '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 (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium (CID 154589437) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium?

The InChIKey is LVYMVMSEAHOINF-SWPBDETKSA-N. The full InChI is InChI=1S/C22H15F3N.C15H28O2.Ir/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22(23,24)25)4-6-18(15)19(20)7-8-26-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium has a molecular weight of 782.97 g/mol, XLogP of 11.14, 8 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-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium is sourced from PubChem (CID 154589437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).