7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one

C30H29F3IrNO2- — CID 135979147

About 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one

7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 135979147) has the molecular formula C30H29F3IrNO2- and a molecular weight of 684.78 g/mol. Its IUPAC name is 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

• Compound Name: 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
• PubChem CID: 135979147
• Molecular Formula: C30H29F3IrNO2-
• Molecular Weight: 684.78 g/mol
• Exact Mass: 685.18
• IUPAC Name: 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
• SMILES: C/C(O)=C/C(=O)C(F)(F)F.CC(C)(C)CCc1ccc2cc(-c3[c-]cc4ccccc4c3)ncc2c1.[Ir]
• InChI: InChI=1S/C25H24N.C5H5F3O2.Ir/c1-25(2,3)13-12-18-8-9-21-16-24(26-17-23(21)14-18)22-11-10-19-6-4-5-7-20(19)15-22;1-3(9)2-4(10)5(6,7)8;/h4-10,14-17H,12-13H2,1-3H3;2,9H,1H3;/q-1;;/b;3-2-
• InChIKey: DMQHJXCAMOCKGO-PMOSZIESSA-N
• XLogP: 8.41
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	8.41
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'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The IUPAC name of 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one (CID 135979147) is 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

What is the SMILES notation for 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The canonical SMILES for 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one is C/C(O)=C/C(=O)C(F)(F)F.CC(C)(C)CCc1ccc2cc(-c3[c-]cc4ccccc4c3)ncc2c1.[Ir].

What is the InChIKey of 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The InChIKey is DMQHJXCAMOCKGO-PMOSZIESSA-N. The full InChI is InChI=1S/C25H24N.C5H5F3O2.Ir/c1-25(2,3)13-12-18-8-9-21-16-24(26-17-23(21)14-18)22-11-10-19-6-4-5-7-20(19)15-22;1-3(9)2-4(10)5(6,7)8;/h4-10,14-17H,12-13H2,1-3H3;2,9H,1H3;/q-1;;/b;3-2-;.

What are the key properties of 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 684.78 g/mol, XLogP of 8.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135979147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).