4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C34H40IrNO2- — CID 166026665

About 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 166026665) has the molecular formula C34H40IrNO2- and a molecular weight of 686.92 g/mol. Its IUPAC name is 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 166026665
• Molecular Formula: C34H40IrNO2-
• Molecular Weight: 686.92 g/mol
• Exact Mass: 687.27
• IUPAC Name: 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CCC(C)c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc2cc(C)cc(C)c12.[Ir]
• InChI: InChI=1S/C29H32N.C5H8O2.Ir/c1-8-19(3)24-17-26(30-27-14-18(2)13-20(4)28(24)27)22-15-21-11-9-10-12-23(21)25(16-22)29(5,6)7;1-4(6)3-5(2)7;/h9-14,16-17,19H,8H2,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: ZMEDKDSKDZVUNF-LWFKIUJUSA-N
• XLogP: 9.32
• 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	686.92
LogP ≤ 5	9.32
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 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 166026665) is 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCC(C)c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc2cc(C)cc(C)c12.[Ir].

What is the InChIKey of 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is ZMEDKDSKDZVUNF-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H32N.C5H8O2.Ir/c1-8-19(3)24-17-26(30-27-14-18(2)13-20(4)28(24)27)22-15-21-11-9-10-12-23(21)25(16-22)29(5,6)7;1-4(6)3-5(2)7;/h9-14,16-17,19H,8H2,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 686.92 g/mol, XLogP of 9.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 166026665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).