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

C35H42IrNO3- — CID 155626200

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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium (PubChem CID 155626200) has the molecular formula C35H42IrNO3- and a molecular weight of 716.94 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[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)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium
• PubChem CID: 155626200
• Molecular Formula: C35H42IrNO3-
• Molecular Weight: 716.94 g/mol
• Exact Mass: 717.28
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc3c(C)c(-c4ccccc4)oc3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H18NO.C13H24O2.Ir/c1-14-9-15(2)11-18(10-14)20-12-19-16(3)22(24-21(19)13-23-20)17-7-5-4-6-8-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10,12-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: IFRUDLXPHGPMKG-DZTQYQPZSA-N
• XLogP: 9.75
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.94
LogP ≤ 5	9.75
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)-3-methyl-2-phenylfuro[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)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium (CID 155626200) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[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)-3-methyl-2-phenylfuro[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)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc3c(C)c(-c4ccccc4)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)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium?

The InChIKey is IFRUDLXPHGPMKG-DZTQYQPZSA-N. The full InChI is InChI=1S/C22H18NO.C13H24O2.Ir/c1-14-9-15(2)11-18(10-14)20-12-19-16(3)22(24-21(19)13-23-20)17-7-5-4-6-8-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10,12-13H,1-3H3;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)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium has a molecular weight of 716.94 g/mol, XLogP of 9.75, 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;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium is sourced from PubChem (CID 155626200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).