3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C33H44IrNO3- — CID 153460929

About 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 153460929) has the molecular formula C33H44IrNO3- and a molecular weight of 694.94 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 153460929
• Molecular Formula: C33H44IrNO3-
• Molecular Weight: 694.94 g/mol
• Exact Mass: 695.30
• IUPAC Name: 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(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.Cc1[c-]c(Oc2cc3cc(C(C)C)ccc3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C20H20NO.C13H24O2.Ir/c1-13(2)16-5-6-17-12-21-20(11-18(17)10-16)22-19-8-14(3)7-15(4)9-19;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-8,10-13H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: WODXLUMVNQUWHA-MEILSSRFSA-N
• XLogP: 9.43
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	9.43
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'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 153460929) is 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(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.Cc1[c-]c(Oc2cc3cc(C(C)C)ccc3cn2)cc(C)c1.[Ir].

What is the InChIKey of 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is WODXLUMVNQUWHA-MEILSSRFSA-N. The full InChI is InChI=1S/C20H20NO.C13H24O2.Ir/c1-13(2)16-5-6-17-12-21-20(11-18(17)10-16)22-19-8-14(3)7-15(4)9-19;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-8,10-13H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 694.94 g/mol, XLogP of 9.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 153460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).