(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium

C37H46IrNO3- — CID 155626591

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium (PubChem CID 155626591) has the molecular formula C37H46IrNO3- and a molecular weight of 745.00 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium
• PubChem CID: 155626591
• Molecular Formula: C37H46IrNO3-
• Molecular Weight: 745.00 g/mol
• Exact Mass: 745.31
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc3cc(-c4ccc(C(C)C)cc4)oc3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C24H22NO.C13H24O2.Ir/c1-15(2)18-5-7-19(8-6-18)23-13-21-12-22(25-14-24(21)26-23)20-10-16(3)9-17(4)11-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,12-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: AVDVPPRKMRTANI-DZTQYQPZSA-N
• XLogP: 10.57
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.00
LogP ≤ 5	10.57
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 (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium (CID 155626591) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium.

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

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc3cc(-c4ccc(C(C)C)cc4)oc3cn2)cc(C)c1.[Ir].

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

The InChIKey is AVDVPPRKMRTANI-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H22NO.C13H24O2.Ir/c1-15(2)18-5-7-19(8-6-18)23-13-21-12-22(25-14-24(21)26-23)20-10-16(3)9-17(4)11-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,12-15H,1-4H3;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;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium has a molecular weight of 745.00 g/mol, XLogP of 10.57, 10 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;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium is sourced from PubChem (CID 155626591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).