5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C34H46IrNO2- — CID 153444823

About 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 153444823) has the molecular formula C34H46IrNO2- and a molecular weight of 692.96 g/mol. Its IUPAC name is 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 153444823
• Molecular Formula: C34H46IrNO2-
• Molecular Weight: 692.96 g/mol
• Exact Mass: 693.32
• IUPAC Name: 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)c1cccc2nc(-c3[c-]c(C)c(C)c(C)c3)c(C)cc12.[Ir]
• InChI: InChI=1S/C23H26N.C11H20O2.Ir/c1-7-14(2)20-9-8-10-22-21(20)13-17(5)23(24-22)19-11-15(3)18(6)16(4)12-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h8-11,13-14H,7H2,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: BQPXVODYPLJZCN-HXIBTQJOSA-N
• XLogP: 9.54
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.96
LogP ≤ 5	9.54
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 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 153444823) is 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)c1cccc2nc(-c3[c-]c(C)c(C)c(C)c3)c(C)cc12.[Ir].

What is the InChIKey of 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is BQPXVODYPLJZCN-HXIBTQJOSA-N. The full InChI is InChI=1S/C23H26N.C11H20O2.Ir/c1-7-14(2)20-9-8-10-22-21(20)13-17(5)23(24-22)19-11-15(3)18(6)16(4)12-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h8-11,13-14H,7H2,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 692.96 g/mol, XLogP of 9.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153444823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).