(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium

C50H50IrNO2- — CID 164939590

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium (PubChem CID 164939590) has the molecular formula C50H50IrNO2- and a molecular weight of 889.17 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium
• PubChem CID: 164939590
• Molecular Formula: C50H50IrNO2-
• Molecular Weight: 889.17 g/mol
• Exact Mass: 889.35
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)ccn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C37H26N.C13H24O2.Ir/c1-24-19-25(2)21-28(20-24)37-23-27(17-18-38-37)26-15-16-35-33-13-6-5-11-31(33)29-9-3-4-10-30(29)32-12-7-8-14-34(32)36(35)22-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-20,22-23H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b31-29-,32-30-,35-33-,36-34-;12-9-
• InChIKey: JZJWUYDERCDRSV-BBPFQDSESA-N
• XLogP: 13.68
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.17
LogP ≤ 5	13.68
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 (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium (CID 164939590) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)ccn2)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium?

The InChIKey is JZJWUYDERCDRSV-BBPFQDSESA-N. The full InChI is InChI=1S/C37H26N.C13H24O2.Ir/c1-24-19-25(2)21-28(20-24)37-23-27(17-18-38-37)26-15-16-35-33-13-6-5-11-31(33)29-9-3-4-10-30(29)32-12-7-8-14-34(32)36(35)22-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-20,22-23H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b31-29-,32-30-,35-33-,36-34-;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium has a molecular weight of 889.17 g/mol, XLogP of 13.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium is sourced from PubChem (CID 164939590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).