5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C35H44IrNO2- — CID 156655024

About 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 156655024) has the molecular formula C35H44IrNO2- and a molecular weight of 702.96 g/mol. Its IUPAC name is 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 156655024
• Molecular Formula: C35H44IrNO2-
• Molecular Weight: 702.96 g/mol
• Exact Mass: 703.30
• IUPAC Name: 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-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.Cc1[c-]c(-c2ccc3c(C45CCC(CC4)C5)cccc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C24H24N.C11H20O2.Ir/c1-16-12-17(2)14-19(13-16)22-7-6-20-21(4-3-5-23(20)25-22)24-10-8-18(15-24)9-11-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-7,12-13,18H,8-11,15H2,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: ARDDYDSZSXFMQM-HXIBTQJOSA-N
• XLogP: 9.24
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.96
LogP ≤ 5	9.24
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-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 156655024) is 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-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-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-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.Cc1[c-]c(-c2ccc3c(C45CCC(CC4)C5)cccc3n2)cc(C)c1.[Ir].

What is the InChIKey of 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is ARDDYDSZSXFMQM-HXIBTQJOSA-N. The full InChI is InChI=1S/C24H24N.C11H20O2.Ir/c1-16-12-17(2)14-19(13-16)22-7-6-20-21(4-3-5-23(20)25-22)24-10-8-18(15-24)9-11-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-7,12-13,18H,8-11,15H2,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 702.96 g/mol, XLogP of 9.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 156655024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).