7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C43H47IrN2O2- — CID 171450346

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 171450346) has the molecular formula C43H47IrN2O2- and a molecular weight of 816.08 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 171450346
• Molecular Formula: C43H47IrN2O2-
• Molecular Weight: 816.08 g/mol
• Exact Mass: 816.33
• IUPAC Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(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.CC(C)(C)c1cc(-c2nccc3c2CCc2cc(-c4ccccc4)cnc2-3)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C32H27N2.C11H20O2.Ir/c1-32(2,3)29-19-24(17-22-11-7-8-12-26(22)29)31-27-14-13-23-18-25(21-9-5-4-6-10-21)20-34-30(23)28(27)15-16-33-31;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-12,15-16,18-20H,13-14H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: XVHQDJSOZXPCSI-HXIBTQJOSA-N
• XLogP: 10.91
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.08
LogP ≤ 5	10.91
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 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 171450346) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(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.CC(C)(C)c1cc(-c2nccc3c2CCc2cc(-c4ccccc4)cnc2-3)[c-]c2ccccc12.[Ir].

What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is XVHQDJSOZXPCSI-HXIBTQJOSA-N. The full InChI is InChI=1S/C32H27N2.C11H20O2.Ir/c1-32(2,3)29-19-24(17-22-11-7-8-12-26(22)29)31-27-14-13-23-18-25(21-9-5-4-6-10-21)20-34-30(23)28(27)15-16-33-31;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-12,15-16,18-20H,13-14H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 816.08 g/mol, XLogP of 10.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 171450346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).