3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C31H40IrNO2- — CID 153463390

About 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 153463390) has the molecular formula C31H40IrNO2- and a molecular weight of 650.88 g/mol. Its IUPAC name is 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 153463390
• Molecular Formula: C31H40IrNO2-
• Molecular Weight: 650.88 g/mol
• Exact Mass: 651.27
• IUPAC Name: 3-(3-ethyl-5-methylbenzene-6-id-1-yl)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.CCc1cc(C)[c-]c(-c2cc3ccccc3cn2)c1.[Ir]
• InChI: InChI=1S/C18H16N.C13H24O2.Ir/c1-3-14-8-13(2)9-17(10-14)18-11-15-6-4-5-7-16(15)12-19-18;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-8,10-12H,3H2,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: DUUADPQGWDAISI-MEILSSRFSA-N
• XLogP: 8.44
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.88
LogP ≤ 5	8.44
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 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 153463390) is 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 3-(3-ethyl-5-methylbenzene-6-id-1-yl)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.CCc1cc(C)[c-]c(-c2cc3ccccc3cn2)c1.[Ir].

What is the InChIKey of 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is DUUADPQGWDAISI-MEILSSRFSA-N. The full InChI is InChI=1S/C18H16N.C13H24O2.Ir/c1-3-14-8-13(2)9-17(10-14)18-11-15-6-4-5-7-16(15)12-19-18;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-8,10-12H,3H2,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 650.88 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 153463390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).