(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide

C37H42IrNO3Te- — CID 172528342

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide (PubChem CID 172528342) has the molecular formula C37H42IrNO3Te- and a molecular weight of 868.56 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide
• PubChem CID: 172528342
• Molecular Formula: C37H42IrNO3Te-
• Molecular Weight: 868.56 g/mol
• Exact Mass: 871.19
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide
• SMILES: CC(C)c1cc(-c2nccc3c2-c2ccccc2[Te]3=O)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C24H18NOTe.C13H24O2.Ir/c1-15(2)20-14-17(13-16-7-3-4-8-18(16)20)24-23-19-9-5-6-10-21(19)27(26)22(23)11-12-25-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: FLXGKMKPUMBRNB-DZTQYQPZSA-N
• XLogP: 8.21
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.56
LogP ≤ 5	8.21
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide (CID 172528342) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide is CC(C)c1cc(-c2nccc3c2-c2ccccc2[Te]3=O)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide?

The InChIKey is FLXGKMKPUMBRNB-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H18NOTe.C13H24O2.Ir/c1-15(2)20-14-17(13-16-7-3-4-8-18(16)20)24-23-19-9-5-6-10-21(19)27(26)22(23)11-12-25-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide has a molecular weight of 868.56 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide is sourced from PubChem (CID 172528342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).