8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C45H45F3IrNO2- — CID 170520714

About 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 170520714) has the molecular formula C45H45F3IrNO2- and a molecular weight of 881.07 g/mol. Its IUPAC name is 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 170520714
• Molecular Formula: C45H45F3IrNO2-
• Molecular Weight: 881.07 g/mol
• Exact Mass: 881.30
• IUPAC Name: 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1cccc(C)c1-c1ccc2c(ccc3c(-c4[c-]c5ccccc5c(C(F)(F)F)c4)nccc32)c1.[Ir]
• InChI: InChI=1S/C32H21F3N.C13H24O2.Ir/c1-19-6-5-7-20(2)30(19)23-11-12-25-22(16-23)10-13-28-27(25)14-15-36-31(28)24-17-21-8-3-4-9-26(21)29(18-24)32(33,34)35;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-16,18H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: WKZCUSFUBKMFGE-MEILSSRFSA-N
• XLogP: 13.18
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.07
LogP ≤ 5	13.18
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 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 170520714) is 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1cccc(C)c1-c1ccc2c(ccc3c(-c4[c-]c5ccccc5c(C(F)(F)F)c4)nccc32)c1.[Ir].

What is the InChIKey of 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is WKZCUSFUBKMFGE-MEILSSRFSA-N. The full InChI is InChI=1S/C32H21F3N.C13H24O2.Ir/c1-19-6-5-7-20(2)30(19)23-11-12-25-22(16-23)10-13-28-27(25)14-15-36-31(28)24-17-21-8-3-4-9-26(21)29(18-24)32(33,34)35;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-16,18H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 881.07 g/mol, XLogP of 13.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 170520714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).