1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

C29H36IrNO2- — CID 153438234

About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (PubChem CID 153438234) has the molecular formula C29H36IrNO2- and a molecular weight of 622.83 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• PubChem CID: 153438234
• Molecular Formula: C29H36IrNO2-
• Molecular Weight: 622.83 g/mol
• Exact Mass: 623.24
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• SMILES: CC(C)C(=O)/C=C(\O)C(C)C.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C20H20N.C9H16O2.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-6(2)8(10)5-9(11)7(3)4;/h5-10,12-13H,1-4H3;5-7,10H,1-4H3;/q-1;;/b;8-5-
• InChIKey: KYNLTGKQYUWHRR-QBBOVCHSSA-N
• XLogP: 7.75
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	7.75
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 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (CID 153438234) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is CC(C)C(=O)/C=C(\O)C(C)C.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The InChIKey is KYNLTGKQYUWHRR-QBBOVCHSSA-N. The full InChI is InChI=1S/C20H20N.C9H16O2.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-6(2)8(10)5-9(11)7(3)4;/h5-10,12-13H,1-4H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium has a molecular weight of 622.83 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153438234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).